PubChemLite - 104137-27-1 (C31H39N3O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCN(CCCCCC)C1=CC(=C(C=C1)/C=C\2/C(=C(C#N)C#N)C3=CC=CC=C3S2(O)O)C

InChI

InChI=1S/C31H39N3O2S/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/h10-11,14-17,20-21,35-36H,4-9,12-13,18-19H2,1-3H3/b30-21-

InChIKey

PKTFYZSGZNKQIM-OFWBYEQRSA-N

Compound name

2-[(2Z)-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]+	518.28358	232.6
[M+Na]+	540.26552	241.3
[M-H]-	516.26902	236.4
[M+NH4]+	535.31012	240.0
[M+K]+	556.23946	230.7
[M+H-H2O]+	500.27356	216.9
[M+HCOO]-	562.27450	236.5
[M+CH3COO]-	576.29015	255.8
[M+Na-2H]-	538.25097	225.7
[M]+	517.27575	227.6
[M]-	517.27685	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.28358

232.6

[M+Na]+

540.26552

241.3

[M-H]-

516.26902

236.4

[M+NH4]+

535.31012

240.0

[M+K]+

556.23946

230.7

[M+H-H2O]+

500.27356

216.9

[M+HCOO]-

562.27450

236.5

[M+CH3COO]-

576.29015

255.8

[M+Na-2H]-

538.25097

225.7

[M]+

517.27575

227.6

[M]-

517.27685

227.6

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

104137-27-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe