PubChemLite - 883236-54-2 (C42H21N7S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(S2)C=C(C#N)C#N)N(C3=CC=C(C=C3)C4=CC=C(S4)C=C(C#N)C#N)C5=CC=C(C=C5)C6=CC=C(S6)C=C(C#N)C#N

InChI

InChI=1S/C42H21N7S3/c43-22-28(23-44)19-37-13-16-40(50-37)31-1-7-34(8-2-31)49(35-9-3-32(4-10-35)41-17-14-38(51-41)20-29(24-45)25-46)36-11-5-33(6-12-36)42-18-15-39(52-42)21-30(26-47)27-48/h1-21H

InChIKey

KJHGHQMIPHPKIY-UHFFFAOYSA-N

Compound name

2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]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]+	720.10933	134.6
[M+Na]+	742.09127	136.0
[M-H]-	718.09477	135.9
[M+NH4]+	737.13587	135.0
[M+K]+	758.06521	134.8
[M+H-H2O]+	702.09931	133.2
[M+HCOO]-	764.10025	134.1
[M+CH3COO]-	778.11590	134.1
[M+Na-2H]-	740.07672	133.0
[M]+	719.10150	133.7
[M]-	719.10260	133.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.10933

134.6

[M+Na]+

742.09127

136.0

[M-H]-

718.09477

135.9

[M+NH4]+

737.13587

135.0

[M+K]+

758.06521

134.8

[M+H-H2O]+

702.09931

133.2

[M+HCOO]-

764.10025

134.1

[M+CH3COO]-

778.11590

134.1

[M+Na-2H]-

740.07672

133.0

[M]+

719.10150

133.7

[M]-

719.10260

133.7

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

883236-54-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe