CID 5494343

Nsc670940

Structural Information

Molecular Formula
C12H18N4S
SMILES
C/C(=N\NC(=S)NC(C)(C)C)/C1=CC=CC=N1
InChI
InChI=1S/C12H18N4S/c1-9(10-7-5-6-8-13-10)15-16-11(17)14-12(2,3)4/h5-8H,1-4H3,(H2,14,16,17)/b15-9+
InChIKey
LUHMLCJMYUCKTQ-OQLLNIDSSA-N
Compound name
1-tert-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

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13249 159.2
[M+Na]+ 273.11443 164.1
[M-H]- 249.11793 162.6
[M+NH4]+ 268.15903 175.4
[M+K]+ 289.08837 161.1
[M+H-H2O]+ 233.12247 151.3
[M+HCOO]- 295.12341 177.4
[M+CH3COO]- 309.13906 201.6
[M+Na-2H]- 271.09988 162.9
[M]+ 250.12466 158.9
[M]- 250.12576 158.9
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.