CID 50989187

2-amino-5-methanesulfonyl-4-methoxybenzoic acid

Structural Information

Molecular Formula
C9H11NO5S
SMILES
COC1=C(C=C(C(=C1)N)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C9H11NO5S/c1-15-7-4-6(10)5(9(11)12)3-8(7)16(2,13)14/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
MLLZCDAWTBGPKA-UHFFFAOYSA-N
Compound name
2-amino-4-methoxy-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.0358 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.043076 148.5
[M+Na]+ 268.025018 157.2
[M-H]- 244.028524 151.1
[M+NH4]+ 263.069623 165.2
[M+K]+ 283.998958 154.7
[M+H-H2O]+ 228.033060 142.8
[M+HCOO]- 290.034001 165.4
[M+CH3COO]- 304.049651 189.8
[M+Na-2H]- 266.010466 150.4
[M]+ 245.03525142 151.8
[M]- 245.03634858 151.8
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

No patent data available for this compound.