CID 3035185

36365-79-4

Structural Information

Molecular Formula

C₅H₅NO₂S₂

SMILES

C1=C(NC(=S)S1)CC(=O)O

InChI

InChI=1S/C5H5NO2S2/c7-4(8)1-3-2-10-5(9)6-3/h2H,1H2,(H,6,9)(H,7,8)

InChIKey

VKONPNAILGGMSR-UHFFFAOYSA-N

Compound name

2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 230
Patents: 174.97617 Da
Monoisotopic Mass: 0.3
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]+	175.98345	132.1
[M+Na]+	197.96539	141.8
[M-H]-	173.96889	132.4
[M+NH4]+	193.00999	152.2
[M+K]+	213.93933	137.1
[M+H-H2O]+	157.97343	127.4
[M+HCOO]-	219.97437	143.1
[M+CH3COO]-	233.99002	170.1
[M+Na-2H]-	195.95084	131.4
[M]+	174.97562	132.5
[M]-	174.97672	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe