CID 20527164

3-methyl-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C8H9NO4S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C8H9NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)
InChIKey
PCGCBESREFKAEG-UHFFFAOYSA-N
Compound name
3-methyl-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

215.02522 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 141.7
[M+Na]+ 238.01444 150.4
[M-H]- 214.01794 144.3
[M+NH4]+ 233.05904 159.6
[M+K]+ 253.98838 147.4
[M+H-H2O]+ 198.02248 136.3
[M+HCOO]- 260.02342 158.8
[M+CH3COO]- 274.03907 183.2
[M+Na-2H]- 235.99989 144.5
[M]+ 215.02467 142.9
[M]- 215.02577 142.9
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

patents stripe