CID 2994667

2-methyl-5-sulphamoylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

215.02522 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 141.7
[M+Na]+ 238.014438 150.4
[M-H]- 214.017944 144.3
[M+NH4]+ 233.059043 159.6
[M+K]+ 253.988378 147.4
[M+H-H2O]+ 198.022480 136.3
[M+HCOO]- 260.023421 158.8
[M+CH3COO]- 274.039071 183.2
[M+Na-2H]- 235.999886 144.5
[M]+ 215.02467142 142.9
[M]- 215.02576858 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