CID 714372

20873-58-9

Structural Information

Molecular Formula

C₆H₆O₂S₂

SMILES

CSC1=CC=C(S1)C(=O)O

InChI

InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)

InChIKey

FWFWUSLBIIIIEN-UHFFFAOYSA-N

Compound name

5-methylsulfanylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 121
Patents: 173.98093 Da
Monoisotopic Mass: 2.3
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]+	174.98821	133.0
[M+Na]+	196.97015	142.4
[M-H]-	172.97365	135.9
[M+NH4]+	192.01475	155.2
[M+K]+	212.94409	139.0
[M+H-H2O]+	156.97819	128.5
[M+HCOO]-	218.97913	146.2
[M+CH3COO]-	232.99478	173.8
[M+Na-2H]-	194.95560	132.4
[M]+	173.98038	135.8
[M]-	173.98148	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe