CID 3000679

Nsc642049

Structural Information

Molecular Formula
C12H13N7O3S
SMILES
CC(=O)C1=CC(=CC=C1)NC(=O)C(=O)NNC2=NNC(=S)N2N
InChI
InChI=1S/C12H13N7O3S/c1-6(20)7-3-2-4-8(5-7)14-9(21)10(22)15-16-11-17-18-12(23)19(11)13/h2-5H,13H2,1H3,(H,14,21)(H,15,22)(H,16,17)(H,18,23)
InChIKey
QKGMMOVVQGSIGD-UHFFFAOYSA-N
Compound name
N-(3-acetylphenyl)-2-[2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinyl]-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08005 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08733 173.4
[M+Na]+ 358.06927 179.6
[M-H]- 334.07277 175.7
[M+NH4]+ 353.11387 183.0
[M+K]+ 374.04321 174.8
[M+H-H2O]+ 318.07731 164.3
[M+HCOO]- 380.07825 190.3
[M+CH3COO]- 394.09390 213.6
[M+Na-2H]- 356.05472 173.7
[M]+ 335.07950 171.2
[M]- 335.08060 171.2
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.