CID 643329

72856-73-6

Structural Information

Molecular Formula

C₉H₁₀O₃S

SMILES

COC1=C(C=CC(=C1)SC)C(=O)O

InChI

InChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey

UOPCPHJGGRTYNC-UHFFFAOYSA-N

Compound name

2-methoxy-4-methylsulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 193
Patents: 198.03506 Da
Monoisotopic Mass: 1.8
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]+	199.04234	140.6
[M+Na]+	221.02428	152.4
[M+NH4]+	216.06888	148.7
[M+K]+	236.99822	145.3
[M-H]-	197.02778	141.8
[M+Na-2H]-	219.00973	145.6
[M]+	198.03451	143.0
[M]-	198.03561	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe