PubChemLite - 15255-40-0 (C36H20N2O4)

Structural Information

Molecular Formula

SMILES

C1/C(=N/N=C/2\C3=CC=CC=C3C(=C4C(=O)C5=CC=CC=C5C4=O)C2)/C6=CC=CC=C6C1=C7C(=O)C8=CC=CC=C8C7=O

InChI

InChI=1S/C36H20N2O4/c39-33-23-13-5-6-14-24(23)34(40)31(33)27-17-29(21-11-3-1-9-19(21)27)37-38-30-18-28(20-10-2-4-12-22(20)30)32-35(41)25-15-7-8-16-26(25)36(32)42/h1-16H,17-18H2/b37-29-,38-30-

InChIKey

LCQKNYFBYJSFIM-LXWJVXQLSA-N

Compound name

2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione

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]+	545.14961	226.9
[M+Na]+	567.13155	234.8
[M-H]-	543.13505	246.9
[M+NH4]+	562.17615	242.4
[M+K]+	583.10549	226.3
[M+H-H2O]+	527.13959	220.4
[M+HCOO]-	589.14053	248.3
[M+CH3COO]-	603.15618	236.1
[M+Na-2H]-	565.11700	218.6
[M]+	544.14178	226.9
[M]-	544.14288	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.14961

226.9

[M+Na]+

567.13155

234.8

[M-H]-

543.13505

246.9

[M+NH4]+

562.17615

242.4

[M+K]+

583.10549

226.3

[M+H-H2O]+

527.13959

220.4

[M+HCOO]-

589.14053

248.3

[M+CH3COO]-

603.15618

236.1

[M+Na-2H]-

565.11700

218.6

[M]+

544.14178

226.9

[M]-

544.14288

226.9

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

15255-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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