CID 468923

[3-[(5-amino-4h-1,2,4-triazol-3-yl)sulfamoyl]-4-sulfanyl-phenyl] acetate

Structural Information

Molecular Formula
C10H11N5O4S2
SMILES
CC(=O)OC1=CC(=C(C=C1)S)S(=O)(=O)NC2=NNC(=N2)N
InChI
InChI=1S/C10H11N5O4S2/c1-5(16)19-6-2-3-7(20)8(4-6)21(17,18)15-10-12-9(11)13-14-10/h2-4,20H,1H3,(H4,11,12,13,14,15)
InChIKey
GNINSIMKYIJDHE-UHFFFAOYSA-N
Compound name
[3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfamoyl]-4-sulfanylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.02524 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.03252 170.1
[M+Na]+ 352.01446 179.2
[M-H]- 328.01796 172.1
[M+NH4]+ 347.05906 181.1
[M+K]+ 367.98840 173.4
[M+H-H2O]+ 312.02250 163.0
[M+HCOO]- 374.02344 180.7
[M+CH3COO]- 388.03909 203.8
[M+Na-2H]- 349.99991 171.4
[M]+ 329.02469 172.2
[M]- 329.02579 172.2
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.