CID 9578992

Nsc671052

Structural Information

Molecular Formula
C13H18N4S
SMILES
C1CCC(CC1)NC(=S)N/N=C/C2=CC=CC=N2
InChI
InChI=1S/C13H18N4S/c18-13(16-11-6-2-1-3-7-11)17-15-10-12-8-4-5-9-14-12/h4-5,8-11H,1-3,6-7H2,(H2,16,17,18)/b15-10+
InChIKey
XRLALZDCUVKSEP-XNTDXEJSSA-N
Compound name
1-cyclohexyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

262.1252 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.132476 157.6
[M+Na]+ 285.114418 160.3
[M-H]- 261.117924 162.7
[M+NH4]+ 280.159023 172.5
[M+K]+ 301.088358 156.1
[M+H-H2O]+ 245.122460 148.5
[M+HCOO]- 307.123401 175.5
[M+CH3COO]- 321.139051 200.9
[M+Na-2H]- 283.099866 161.5
[M]+ 262.12465142 152.3
[M]- 262.12574858 152.3
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

patents stripe