CID 614467

400715-45-9

Structural Information

Molecular Formula

C₉H₇NO₂S₂

SMILES

CC1=NC(=CS1)C2=CC=C(S2)C(=O)O

InChI

InChI=1S/C9H7NO2S2/c1-5-10-6(4-13-5)7-2-3-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)

InChIKey

AEDWMWQOFJYAGN-UHFFFAOYSA-N

Compound name

5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 224.99182 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]+	225.99910	146.9
[M+Na]+	247.98104	158.1
[M+NH4]+	243.02564	155.5
[M+K]+	263.95498	152.5
[M-H]-	223.98454	149.3
[M+Na-2H]-	245.96649	151.9
[M]+	224.99127	150.0
[M]-	224.99237	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe