CID 65721131

2138098-59-4

Structural Information

Molecular Formula

C₈H₁₁N₃O₂S

SMILES

C1CN(CCN1)C2=NC(=CS2)C(=O)O

InChI

InChI=1S/C8H11N3O2S/c12-7(13)6-5-14-8(10-6)11-3-1-9-2-4-11/h5,9H,1-4H2,(H,12,13)

InChIKey

WNJWHEQEMFRZMT-UHFFFAOYSA-N

Compound name

2-piperazin-1-yl-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 213.0572 Da
Monoisotopic Mass: -1.7
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]+	214.06448	145.3
[M+Na]+	236.04642	151.9
[M-H]-	212.04992	145.2
[M+NH4]+	231.09102	160.5
[M+K]+	252.02036	148.4
[M+H-H2O]+	196.05446	137.9
[M+HCOO]-	258.05540	155.9
[M+CH3COO]-	272.07105	155.6
[M+Na-2H]-	234.03187	144.9
[M]+	213.05665	141.0
[M]-	213.05775	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe