CID 3023660

4-acetamido-5-(ethylsulphonyl)-2-methoxybenzoic acid

Structural Information

Molecular Formula
C12H15NO6S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)NC(=O)C
InChI
InChI=1S/C12H15NO6S/c1-4-20(17,18)11-5-8(12(15)16)10(19-3)6-9(11)13-7(2)14/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16)
InChIKey
PLMIMTYTJYIWDL-UHFFFAOYSA-N
Compound name
4-acetamido-5-ethylsulfonyl-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

301.062 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06928 162.7
[M+Na]+ 324.05122 169.9
[M-H]- 300.05472 165.3
[M+NH4]+ 319.09582 177.2
[M+K]+ 340.02516 167.7
[M+H-H2O]+ 284.05926 156.5
[M+HCOO]- 346.06020 178.6
[M+CH3COO]- 360.07585 201.0
[M+Na-2H]- 322.03667 163.6
[M]+ 301.06145 168.2
[M]- 301.06255 168.2
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