76897-80-8 (C31H34N6)

Structural Information

Molecular Formula

SMILES

CCN(CCCCCCN(C)C1=CC(=C(C=C1)C=C(C#N)C#N)C)C2=CC(=C(C=C2)C=C(C#N)C#N)C

InChI

InChI=1S/C31H34N6/c1-5-37(31-13-11-29(25(3)17-31)19-27(22-34)23-35)15-9-7-6-8-14-36(4)30-12-10-28(24(2)16-30)18-26(20-32)21-33/h10-13,16-19H,5-9,14-15H2,1-4H3

InChIKey

ULWSOHSPXPGMRN-UHFFFAOYSA-N

Compound name

2-[[4-[6-[4-(2,2-dicyanoethenyl)-N-ethyl-3-methylanilino]hexyl-methylamino]-2-methylphenyl]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]+	491.291776	181.9
[M+Na]+	513.273718	185.7
[M-H]-	489.277224	185.2
[M+NH4]+	508.318323	183.5
[M+K]+	529.247658	182.3
[M+H-H2O]+	473.281760	172.8
[M+HCOO]-	535.282701	182.6
[M+CH3COO]-	549.298351	257.9
[M+Na-2H]-	511.259166	176.8
[M]+	490.28395142	176.8
[M]-	490.28504858	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.291776

181.9

[M+Na]+

513.273718

185.7

[M-H]-

489.277224

185.2

[M+NH4]+

508.318323

183.5

[M+K]+

529.247658

182.3

[M+H-H2O]+

473.281760

172.8

[M+HCOO]-

535.282701

182.6

[M+CH3COO]-

549.298351

257.9

[M+Na-2H]-

511.259166

176.8

[M]+

490.28395142

176.8

[M]-

490.28504858

176.8

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

76897-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe