CID 667829

74270-71-6

Structural Information

Molecular Formula
C14H14N4OS
SMILES
CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2
InChI
InChI=1S/C14H14N4OS/c1-10-2-4-12(5-3-10)16-14(20)18-17-13(19)11-6-8-15-9-7-11/h2-9H,1H3,(H,17,19)(H2,16,18,20)
InChIKey
CAPKWGXKALABBY-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

286.08884 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09612 163.9
[M+Na]+ 309.07806 169.4
[M-H]- 285.08156 169.2
[M+NH4]+ 304.12266 177.6
[M+K]+ 325.05200 164.3
[M+H-H2O]+ 269.08610 155.1
[M+HCOO]- 331.08704 183.4
[M+CH3COO]- 345.10269 204.0
[M+Na-2H]- 307.06351 168.0
[M]+ 286.08829 162.4
[M]- 286.08939 162.4
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.