CID 3065251

107464-73-3

Structural Information

Molecular Formula
C12H14ClN3O4S2
SMILES
CC1=CC(=C(C=C1Cl)SCC(=O)O)S(=O)(=O)NC2=NCCN2
InChI
InChI=1S/C12H14ClN3O4S2/c1-7-4-10(9(5-8(7)13)21-6-11(17)18)22(19,20)16-12-14-2-3-15-12/h4-5H,2-3,6H2,1H3,(H,17,18)(H2,14,15,16)
InChIKey
GSIGYXPIKXONQA-UHFFFAOYSA-N
Compound name
2-[5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylsulfamoyl)-4-methylphenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0114 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.01868 177.2
[M+Na]+ 386.00062 185.2
[M-H]- 362.00412 179.1
[M+NH4]+ 381.04522 188.9
[M+K]+ 401.97456 178.1
[M+H-H2O]+ 346.00866 171.8
[M+HCOO]- 408.00960 180.7
[M+CH3COO]- 422.02525 203.8
[M+Na-2H]- 383.98607 176.2
[M]+ 363.01085 180.0
[M]- 363.01195 180.0
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.