CID 5871897

Nsc689540

Structural Information

Molecular Formula
C19H22N4S
SMILES
C1CCC(CC1)NC(=S)N/N=C(\C2=CC=CC=C2)/C3=CC=CC=N3
InChI
InChI=1S/C19H22N4S/c24-19(21-16-11-5-2-6-12-16)23-22-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2,(H2,21,23,24)/b22-18+
InChIKey
QRVOKRYDDPQVGY-RELWKKBWSA-N
Compound name
1-cyclohexyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.15652 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16380 176.7
[M+Na]+ 361.14574 178.0
[M-H]- 337.14924 184.3
[M+NH4]+ 356.19034 187.9
[M+K]+ 377.11968 172.2
[M+H-H2O]+ 321.15378 166.3
[M+HCOO]- 383.15472 193.1
[M+CH3COO]- 397.17037 184.8
[M+Na-2H]- 359.13119 179.7
[M]+ 338.15597 170.5
[M]- 338.15707 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.