CID 3023660

94134-06-2

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 166.1
[M+Na]+ 324.05122 174.1
[M+NH4]+ 319.09582 170.0
[M+K]+ 340.02516 170.4
[M-H]- 300.05472 164.1
[M+Na-2H]- 322.03667 167.8
[M]+ 301.06145 166.7
[M]- 301.06255 166.7
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