PubChemLite - Nsc671411 (C32H31N5OS)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)N4C(=NC5=CC=CC=C5)C(=NC6=CC=CC=C6)N(C4=S)/N=C\C7=CC=CC=C7O

InChI

InChI=1S/C32H31N5OS/c38-28-14-8-7-9-25(28)21-33-37-30(35-27-12-5-2-6-13-27)29(34-26-10-3-1-4-11-26)36(31(37)39)32-18-22-15-23(19-32)17-24(16-22)20-32/h1-14,21-24,38H,15-20H2/b33-21-,34-29?,35-30?

InChIKey

SNMCAPVOYKGNHG-VWIUNWPJSA-N

Compound name

1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-4,5-bis(phenylimino)imidazolidine-2-thione

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]+	534.23218	204.5
[M+Na]+	556.21412	204.7
[M-H]-	532.21762	209.3
[M+NH4]+	551.25872	215.7
[M+K]+	572.18806	198.0
[M+H-H2O]+	516.22216	191.1
[M+HCOO]-	578.22310	208.6
[M+CH3COO]-	592.23875	208.4
[M+Na-2H]-	554.19957	210.9
[M]+	533.22435	204.4
[M]-	533.22545	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.23218

204.5

[M+Na]+

556.21412

204.7

[M-H]-

532.21762

209.3

[M+NH4]+

551.25872

215.7

[M+K]+

572.18806

198.0

[M+H-H2O]+

516.22216

191.1

[M+HCOO]-

578.22310

208.6

[M+CH3COO]-

592.23875

208.4

[M+Na-2H]-

554.19957

210.9

[M]+

533.22435

204.4

[M]-

533.22545

204.4

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

Nsc671411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe