CID 18073062

443345-85-5

Structural Information

Molecular Formula

C₁₂H₁₀O₃S

SMILES

C1=CSC(=C1)COC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H10O3S/c13-12(14)9-3-5-10(6-4-9)15-8-11-2-1-7-16-11/h1-7H,8H2,(H,13,14)

InChIKey

FNEDRZCRFCBHQV-UHFFFAOYSA-N

Compound name

4-(thiophen-2-ylmethoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.03506 Da
Monoisotopic Mass: 2.6
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]+	235.042336	150.3
[M+Na]+	257.024278	158.5
[M-H]-	233.027784	156.4
[M+NH4]+	252.068883	169.7
[M+K]+	272.998218	155.1
[M+H-H2O]+	217.032320	144.3
[M+HCOO]-	279.033261	169.5
[M+CH3COO]-	293.048911	184.3
[M+Na-2H]-	255.009726	151.6
[M]+	234.03451142	153.4
[M]-	234.03560858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe