CID 3065249

107464-71-1

Structural Information

Molecular Formula
C13H16ClN3O4S2
SMILES
CC1CN=C(N1)NS(=O)(=O)C2=C(C=C(C(=C2)C)Cl)SCC(=O)O
InChI
InChI=1S/C13H16ClN3O4S2/c1-7-3-11(10(4-9(7)14)22-6-12(18)19)23(20,21)17-13-15-5-8(2)16-13/h3-4,8H,5-6H2,1-2H3,(H,18,19)(H2,15,16,17)
InChIKey
WXXMJNCOFVZDQK-UHFFFAOYSA-N
Compound name
2-[5-chloro-4-methyl-2-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)sulfamoyl]phenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.02707 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.03435 181.3
[M+Na]+ 400.01629 189.6
[M-H]- 376.01979 183.4
[M+NH4]+ 395.06089 192.7
[M+K]+ 415.99023 182.3
[M+H-H2O]+ 360.02433 176.1
[M+HCOO]- 422.02527 184.5
[M+CH3COO]- 436.04092 208.0
[M+Na-2H]- 398.00174 179.4
[M]+ 377.02652 184.9
[M]- 377.02762 184.9
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.