CID 9554756

Nsc673733

Structural Information

Molecular Formula
C12H18N4S
SMILES
CCCCNC(=S)N/N=C/C1=CC=CC(=N1)C
InChI
InChI=1S/C12H18N4S/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17)/b14-9+
InChIKey
ZIBHAWZAOBJNEG-NTEUORMPSA-N
Compound name
1-butyl-3-[(E)-(6-methylpyridin-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12521 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13249 157.5
[M+Na]+ 273.11443 163.1
[M-H]- 249.11793 160.7
[M+NH4]+ 268.15903 173.8
[M+K]+ 289.08837 159.0
[M+H-H2O]+ 233.12247 149.1
[M+HCOO]- 295.12341 178.1
[M+CH3COO]- 309.13906 202.3
[M+Na-2H]- 271.09988 160.8
[M]+ 250.12466 158.7
[M]- 250.12576 158.7
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.