CID 23069004

2-amino-5-(methylsulfonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

215.02522 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 144.0
[M+Na]+ 238.01444 153.5
[M+NH4]+ 233.05904 150.1
[M+K]+ 253.98838 148.9
[M-H]- 214.01794 143.5
[M+Na-2H]- 235.99989 147.6
[M]+ 215.02467 145.4
[M]- 215.02577 145.4
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