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

128
Patents

259.05145 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05873 152.9
[M+Na]+ 282.04067 161.3
[M-H]- 258.04417 155.4
[M+NH4]+ 277.08527 169.1
[M+K]+ 298.01461 158.5
[M+H-H2O]+ 242.04871 147.1
[M+HCOO]- 304.04965 169.5
[M+CH3COO]- 318.06530 192.8
[M+Na-2H]- 280.02612 154.4
[M]+ 259.05090 156.6
[M]- 259.05200 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