CID 43362445

3-(sulfamoylmethyl)benzoic acid

Structural Information

Molecular Formula
C8H9NO4S
SMILES
C1=CC(=CC(=C1)C(=O)O)CS(=O)(=O)N
InChI
InChI=1S/C8H9NO4S/c9-14(12,13)5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)(H2,9,12,13)
InChIKey
LNLWKMAZBPYIJG-UHFFFAOYSA-N
Compound name
3-(sulfamoylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

215.02522 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 142.3
[M+Na]+ 238.014438 150.2
[M-H]- 214.017944 144.5
[M+NH4]+ 233.059043 159.9
[M+K]+ 253.988378 147.1
[M+H-H2O]+ 198.022480 136.7
[M+HCOO]- 260.023421 159.5
[M+CH3COO]- 274.039071 181.9
[M+Na-2H]- 235.999886 145.8
[M]+ 215.02467142 143.1
[M]- 215.02576858 143.1
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