CID 2761058

2-amino-4-methylsulfonylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

5
References

143
Patents

215.02522 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe