CID 3545530

957626-89-0

Structural Information

Molecular Formula

C₈H₇NO₂S₂

SMILES

C1C(N=C(S1)C2=CC=CS2)C(=O)O

InChI

InChI=1S/C8H7NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5H,4H2,(H,10,11)

InChIKey

QFZARYOISNFWSM-UHFFFAOYSA-N

Compound name

2-thiophen-2-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.99182 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]+	213.999096	144.4
[M+Na]+	235.981038	154.2
[M-H]-	211.984544	149.6
[M+NH4]+	231.025643	165.6
[M+K]+	251.954978	150.9
[M+H-H2O]+	195.989080	139.7
[M+HCOO]-	257.990021	157.4
[M+CH3COO]-	272.005671	157.5
[M+Na-2H]-	233.966486	142.1
[M]+	212.99127142	146.2
[M]-	212.99236858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe