CID 3018232

4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid

Structural Information

Molecular Formula
C10H13NO5S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)N
InChI
InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
InChIKey
OJVNCXHGGYYOPH-UHFFFAOYSA-N
Compound name
4-amino-5-ethylsulfonyl-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

259.05145 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.058726 152.9
[M+Na]+ 282.040668 161.3
[M-H]- 258.044174 155.4
[M+NH4]+ 277.085273 169.1
[M+K]+ 298.014608 158.5
[M+H-H2O]+ 242.048710 147.1
[M+HCOO]- 304.049651 169.5
[M+CH3COO]- 318.065301 192.8
[M+Na-2H]- 280.026116 154.4
[M]+ 259.05090142 156.6
[M]- 259.05199858 156.6
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