74239-96-6 (C31H37N3O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCN(CCCCCC)C1=CC(=C(C=C1)C=C2C(=C(C#N)C#N)C3=CC=CC=C3S2([O])[O])C

InChI

InChI=1S/C31H37N3O2S/c1-4-6-8-12-18-34(19-13-9-7-5-2)27-17-16-25(24(3)20-27)21-30-31(26(22-32)23-33)28-14-10-11-15-29(28)37(30,35)36/h10-11,14-17,20-21H,4-9,12-13,18-19H2,1-3H3

InChIKey

ZRLYFONGBAKSBB-UHFFFAOYSA-N

Compound name

2-[2-[[4-(dihexylamino)-2-methylphenyl]methylidene]-1,1-dihydroxy-1-benzothiophen-3-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]+	516.267876	229.9
[M+Na]+	538.249818	239.1
[M-H]-	514.253324	235.4
[M+NH4]+	533.294423	238.2
[M+K]+	554.223758	229.3
[M+H-H2O]+	498.257860	213.6
[M+HCOO]-	560.258801	235.7
[M+CH3COO]-	574.274451	258.7
[M+Na-2H]-	536.235266	223.5
[M]+	515.26005142	227.1
[M]-	515.26114858	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.267876

229.9

[M+Na]+

538.249818

239.1

[M-H]-

514.253324

235.4

[M+NH4]+

533.294423

238.2

[M+K]+

554.223758

229.3

[M+H-H2O]+

498.257860

213.6

[M+HCOO]-

560.258801

235.7

[M+CH3COO]-

574.274451

258.7

[M+Na-2H]-

536.235266

223.5

[M]+

515.26005142

227.1

[M]-

515.26114858

227.1

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

74239-96-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe