CID 5857125

Nsc670936

Structural Information

Molecular Formula
C12H18N4S
SMILES
CCCCNC(=S)N/N=C(\C)/C1=CC=CC=N1
InChI
InChI=1S/C12H18N4S/c1-3-4-8-14-12(17)16-15-10(2)11-7-5-6-9-13-11/h5-7,9H,3-4,8H2,1-2H3,(H2,14,16,17)/b15-10+
InChIKey
CIMOUPLMEKWGMR-XNTDXEJSSA-N
Compound name
1-butyl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12521 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13249 158.1
[M+Na]+ 273.11443 162.5
[M-H]- 249.11793 161.0
[M+NH4]+ 268.15903 174.0
[M+K]+ 289.08837 158.9
[M+H-H2O]+ 233.12247 149.5
[M+HCOO]- 295.12341 177.7
[M+CH3COO]- 309.13906 202.0
[M+Na-2H]- 271.09988 161.0
[M]+ 250.12466 158.3
[M]- 250.12576 158.3
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

No patent data available for this compound.