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]+ 246.04308 148.5
[M+Na]+ 268.02502 157.2
[M-H]- 244.02852 151.1
[M+NH4]+ 263.06962 165.2
[M+K]+ 283.99896 154.7
[M+H-H2O]+ 228.03306 142.8
[M+HCOO]- 290.03400 165.4
[M+CH3COO]- 304.04965 189.8
[M+Na-2H]- 266.01047 150.4
[M]+ 245.03525 151.8
[M]- 245.03635 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.