CID 78556

4840-63-5

Structural Information

Molecular Formula

C₁₀H₁₂O₅S

SMILES

CCS(=O)(=O)C1=CC(=C(C=C1)OC)C(=O)O

InChI

InChI=1S/C10H12O5S/c1-3-16(13,14)7-4-5-9(15-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)

InChIKey

NBFYWQQYIJTQQV-UHFFFAOYSA-N

Compound name

5-ethylsulfonyl-2-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 244.04054 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.047816	148.7
[M+Na]+	267.029758	157.3
[M-H]-	243.033264	151.6
[M+NH4]+	262.074363	166.0
[M+K]+	283.003698	155.0
[M+H-H2O]+	227.037800	143.3
[M+HCOO]-	289.038741	165.1
[M+CH3COO]-	303.054391	186.9
[M+Na-2H]-	265.015206	151.4
[M]+	244.03999142	154.0
[M]-	244.04108858	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe