CID 3034732

53131-82-1

Structural Information

Molecular Formula
C9H10N4O3S2
SMILES
CC1=NNC(=S)N1NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C9H10N4O3S2/c1-6-10-11-9(17)13(6)12-7-2-4-8(5-3-7)18(14,15)16/h2-5,12H,1H3,(H,11,17)(H,14,15,16)
InChIKey
JBIWGBFDOSSLHQ-UHFFFAOYSA-N
Compound name
4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

286.01944 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.026716 160.7
[M+Na]+ 309.008658 171.6
[M-H]- 285.012164 162.0
[M+NH4]+ 304.053263 173.6
[M+K]+ 324.982598 164.4
[M+H-H2O]+ 269.016700 154.4
[M+HCOO]- 331.017641 170.7
[M+CH3COO]- 345.033291 191.6
[M+Na-2H]- 306.994106 162.2
[M]+ 286.01889142 161.7
[M]- 286.01998858 161.7
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

patents stripe