CID 78538

4816-23-3

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

CCSC1=CC(=C(C=C1)OC)C(=O)O

InChI

InChI=1S/C10H12O3S/c1-3-14-7-4-5-9(13-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)

InChIKey

ICHLZNKXBSZZON-UHFFFAOYSA-N

Compound name

5-ethylsulfanyl-2-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.05072 Da
Monoisotopic Mass: 2.5
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]+	213.057996	143.4
[M+Na]+	235.039938	151.5
[M-H]-	211.043444	146.2
[M+NH4]+	230.084543	162.3
[M+K]+	251.013878	148.9
[M+H-H2O]+	195.047980	137.8
[M+HCOO]-	257.048921	160.6
[M+CH3COO]-	271.064571	183.9
[M+Na-2H]-	233.025386	144.9
[M]+	212.05017142	147.7
[M]-	212.05126858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.