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]+ 263.13248 157.6
[M+Na]+ 285.11442 160.3
[M-H]- 261.11792 162.7
[M+NH4]+ 280.15902 172.5
[M+K]+ 301.08836 156.1
[M+H-H2O]+ 245.12246 148.5
[M+HCOO]- 307.12340 175.5
[M+CH3COO]- 321.13905 200.9
[M+Na-2H]- 283.09987 161.5
[M]+ 262.12465 152.3
[M]- 262.12575 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