PubChemLite - Nsc625916 (C21H24ClN5OS)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)C3NC(=O)/C(=N\NC(=S)N)/C(C#N)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H24ClN5OS/c22-16-3-1-13(2-4-16)17(10-23)19(26-27-21(24)29)20(28)25-18-14-6-11-5-12(8-14)9-15(18)7-11/h1-4,11-12,14-15,17-18H,5-9H2,(H,25,28)(H3,24,27,29)/b26-19-

InChIKey

AFYWNGRXUNAXHE-XHPQRKPJSA-N

Compound name

(2Z)-N-(2-adamantyl)-2-(carbamothioylhydrazinylidene)-3-(4-chlorophenyl)-3-cyanopropanamide

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]+	430.14628	205.2
[M+Na]+	452.12822	207.5
[M-H]-	428.13172	202.6
[M+NH4]+	447.17282	218.7
[M+K]+	468.10216	198.7
[M+H-H2O]+	412.13626	195.5
[M+HCOO]-	474.13720	202.2
[M+CH3COO]-	488.15285	207.9
[M+Na-2H]-	450.11367	209.1
[M]+	429.13845	201.5
[M]-	429.13955	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.14628

205.2

[M+Na]+

452.12822

207.5

[M-H]-

428.13172

202.6

[M+NH4]+

447.17282

218.7

[M+K]+

468.10216

198.7

[M+H-H2O]+

412.13626

195.5

[M+HCOO]-

474.13720

202.2

[M+CH3COO]-

488.15285

207.9

[M+Na-2H]-

450.11367

209.1

[M]+

429.13845

201.5

[M]-

429.13955

201.5

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

Nsc625916

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe