CID 135441944

53048-02-5

Structural Information

Molecular Formula
C12H12N4O2S
SMILES
CC1=NN=C(NC1=O)SCC(=O)NC2=CC=CC=C2
InChI
InChI=1S/C12H12N4O2S/c1-8-11(18)14-12(16-15-8)19-7-10(17)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,17)(H,14,16,18)
InChIKey
OZMRFVZSCDRRRK-UHFFFAOYSA-N
Compound name
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

276.06808 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07536 159.9
[M+Na]+ 299.05730 168.6
[M-H]- 275.06080 161.8
[M+NH4]+ 294.10190 171.5
[M+K]+ 315.03124 162.6
[M+H-H2O]+ 259.06534 151.0
[M+HCOO]- 321.06628 175.2
[M+CH3COO]- 335.08193 195.4
[M+Na-2H]- 297.04275 163.8
[M]+ 276.06753 160.9
[M]- 276.06863 160.9
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

No patent data available for this compound.