CID 5494341

Nsc671050

Structural Information

Molecular Formula
C13H18N4S
SMILES
C/C(=N\NC(=S)NC1CCCC1)/C2=CC=CC=N2
InChI
InChI=1S/C13H18N4S/c1-10(12-8-4-5-9-14-12)16-17-13(18)15-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H2,15,17,18)/b16-10+
InChIKey
VLBWJLNPSKLPBI-MHWRWJLKSA-N
Compound name
1-cyclopentyl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.1252 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13248 160.3
[M+Na]+ 285.11442 163.8
[M-H]- 261.11792 166.2
[M+NH4]+ 280.15902 177.2
[M+K]+ 301.08836 160.4
[M+H-H2O]+ 245.12246 151.6
[M+HCOO]- 307.12340 179.3
[M+CH3COO]- 321.13905 201.3
[M+Na-2H]- 283.09987 161.4
[M]+ 262.12465 156.8
[M]- 262.12575 156.8
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