Nsc209008 (C25H24N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=C1C#N)/N=C/C2=CC=C(C=C2)N(C)CCC#N)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C25H24N4O2S/c1-17-21(15-27)25(32-24(17)19-8-11-22(30-3)23(14-19)31-4)28-16-18-6-9-20(10-7-18)29(2)13-5-12-26/h6-11,14,16H,5,13H2,1-4H3/b28-16+

InChIKey

UZBOQGXUHIEDSC-LQKURTRISA-N

Compound name

2-[(E)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-5-(3,4-dimethoxyphenyl)-4-methylthiophene-3-carbonitrile

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]+	445.169276	216.1
[M+Na]+	467.151218	226.2
[M-H]-	443.154724	223.9
[M+NH4]+	462.195823	224.1
[M+K]+	483.125158	219.6
[M+H-H2O]+	427.159260	198.2
[M+HCOO]-	489.160201	226.6
[M+CH3COO]-	503.175851	252.5
[M+Na-2H]-	465.136666	210.9
[M]+	444.16145142	213.1
[M]-	444.16254858	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.169276

216.1

[M+Na]+

467.151218

226.2

[M-H]-

443.154724

223.9

[M+NH4]+

462.195823

224.1

[M+K]+

483.125158

219.6

[M+H-H2O]+

427.159260

198.2

[M+HCOO]-

489.160201

226.6

[M+CH3COO]-

503.175851

252.5

[M+Na-2H]-

465.136666

210.9

[M]+

444.16145142

213.1

[M]-

444.16254858

213.1

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

Nsc209008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe