CID 802099

446308-75-4

Structural Information

Molecular Formula
C13H12N4OS
SMILES
CC1=CC=CC=C1C(=O)NC(=S)NC2=NC=CC=N2
InChI
InChI=1S/C13H12N4OS/c1-9-5-2-3-6-10(9)11(18)16-13(19)17-12-14-7-4-8-15-12/h2-8H,1H3,(H2,14,15,16,17,18,19)
InChIKey
KGFVHZKXNIFXQC-UHFFFAOYSA-N
Compound name
2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

272.07318 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 160.2
[M+Na]+ 295.06240 167.1
[M-H]- 271.06590 164.4
[M+NH4]+ 290.10700 173.5
[M+K]+ 311.03634 162.0
[M+H-H2O]+ 255.07044 151.3
[M+HCOO]- 317.07138 177.8
[M+CH3COO]- 331.08703 199.2
[M+Na-2H]- 293.04785 164.3
[M]+ 272.07263 159.7
[M]- 272.07373 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe