CID 2994209

3,4-dimethyl-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CC1=CC(=CC(=C1C)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C9H11NO4S/c1-5-3-7(9(11)12)4-8(6(5)2)15(10,13)14/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
InChIKey
XPJVOWIAQQEUFK-UHFFFAOYSA-N
Compound name
3,4-dimethyl-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

229.04088 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.048156 145.5
[M+Na]+ 252.030098 154.5
[M-H]- 228.033604 148.2
[M+NH4]+ 247.074703 163.0
[M+K]+ 268.004038 151.4
[M+H-H2O]+ 212.038140 140.1
[M+HCOO]- 274.039081 162.2
[M+CH3COO]- 288.054731 187.5
[M+Na-2H]- 250.015546 147.2
[M]+ 229.04033142 147.4
[M]- 229.04142858 147.4
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