PubChemLite - 2-(2-(2-(1,1-dimethyl-5,6-dihydro-1h-pyrrolo[3,2,1-ij]quinolin-2(4h)-ylidene)ethylidene)-3-oxo-2,3-dihydro-1h-inden-1-ylidene)malononitrile (C27H21N3O)

Structural Information

Molecular Formula

SMILES

CC\1(C2=CC=CC3=C2N(/C1=C\C=C/4\C(=C(C#N)C#N)C5=CC=CC=C5C4=O)CCC3)C

InChI

InChI=1S/C27H21N3O/c1-27(2)22-11-5-7-17-8-6-14-30(25(17)22)23(27)13-12-21-24(18(15-28)16-29)19-9-3-4-10-20(19)26(21)31/h3-5,7,9-13H,6,8,14H2,1-2H3/b21-12-,23-13-

InChIKey

XCFYTQCAMLKFSO-JNCKMVCSSA-N

Compound name

2-[(2Z)-2-[(2Z)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-3-oxoinden-1-ylidene]propanedinitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	404.17574	209.3
[M+Na]+	426.15768	222.1
[M-H]-	402.16118	213.1
[M+NH4]+	421.20228	221.1
[M+K]+	442.13162	204.5
[M+H-H2O]+	386.16572	192.9
[M+HCOO]-	448.16666	215.0
[M+CH3COO]-	462.18231	213.3
[M+Na-2H]-	424.14313	204.1
[M]+	403.16791	199.5
[M]-	403.16901	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17574

209.3

[M+Na]+

426.15768

222.1

[M-H]-

402.16118

213.1

[M+NH4]+

421.20228

221.1

[M+K]+

442.13162

204.5

[M+H-H2O]+

386.16572

192.9

[M+HCOO]-

448.16666

215.0

[M+CH3COO]-

462.18231

213.3

[M+Na-2H]-

424.14313

204.1

[M]+

403.16791

199.5

[M]-

403.16901

199.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(2-(2-(1,1-dimethyl-5,6-dihydro-1h-pyrrolo[3,2,1-ij]quinolin-2(4h)-ylidene)ethylidene)-3-oxo-2,3-dihydro-1h-inden-1-ylidene)malononitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe