CID 42960171

4-[(1-hydroxypropan-2-yl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C10H13NO5S
SMILES
CC(CO)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H13NO5S/c1-7(6-12)11-17(15,16)9-4-2-8(3-5-9)10(13)14/h2-5,7,11-12H,6H2,1H3,(H,13,14)
InChIKey
ZSVYMPKNXYDAMD-UHFFFAOYSA-N
Compound name
4-(1-hydroxypropan-2-ylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

259.05145 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.058726 153.7
[M+Na]+ 282.040668 159.5
[M-H]- 258.044174 154.5
[M+NH4]+ 277.085273 168.7
[M+K]+ 298.014608 156.7
[M+H-H2O]+ 242.048710 147.7
[M+HCOO]- 304.049651 168.4
[M+CH3COO]- 318.065301 189.3
[M+Na-2H]- 280.026116 155.9
[M]+ 259.05090142 155.1
[M]- 259.05199858 155.1
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