CID 447400

2-hydroxy-5-(2-mercapto-ethylsulfamoyl)-benzoic acid

Structural Information

Molecular Formula
C9H11NO5S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)NCCS)C(=O)O)O
InChI
InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
InChIKey
UCQUNSCHVXCSCJ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-(2-sulfanylethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

277.00787 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.01515 156.1
[M+Na]+ 299.99709 162.8
[M-H]- 276.00059 156.5
[M+NH4]+ 295.04169 170.5
[M+K]+ 315.97103 157.7
[M+H-H2O]+ 260.00513 150.0
[M+HCOO]- 322.00607 166.2
[M+CH3COO]- 336.02172 191.4
[M+Na-2H]- 297.98254 157.8
[M]+ 277.00732 158.6
[M]- 277.00842 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe