CID 380934

Nsc666720

Structural Information

Molecular Formula
C10H10ClN5O4S2
SMILES
CC(=O)OC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)N
InChI
InChI=1S/C10H10ClN5O4S2/c1-4(17)20-6-3-8(7(21)2-5(6)11)22(18,19)16-10-13-9(12)14-15-10/h2-3,21H,1H3,(H4,12,13,14,15,16)
InChIKey
UOBAWPMUUPBNQQ-UHFFFAOYSA-N
Compound name
[5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfamoyl]-2-chloro-4-sulfanylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.98627 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.99355 175.7
[M+Na]+ 385.97549 185.7
[M-H]- 361.97899 178.2
[M+NH4]+ 381.02009 186.4
[M+K]+ 401.94943 179.0
[M+H-H2O]+ 345.98353 169.6
[M+HCOO]- 407.98447 181.7
[M+CH3COO]- 422.00012 208.6
[M+Na-2H]- 383.96094 176.0
[M]+ 362.98572 179.8
[M]- 362.98682 179.8
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.