CID 4445031

19692-02-5

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃S

SMILES

C1C=CCC(C1C(=O)NC2=NC=CS2)C(=O)O

InChI

InChI=1S/C11H12N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-2,5-8H,3-4H2,(H,15,16)(H,12,13,14)

InChIKey

TTYCDMFAARNYKZ-UHFFFAOYSA-N

Compound name

6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 252.05687 Da
Monoisotopic Mass: 1.1
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]+	253.064146	155.0
[M+Na]+	275.046088	160.4
[M-H]-	251.049594	158.9
[M+NH4]+	270.090693	171.5
[M+K]+	291.020028	157.4
[M+H-H2O]+	235.054130	148.0
[M+HCOO]-	297.055071	170.4
[M+CH3COO]-	311.070721	189.1
[M+Na-2H]-	273.031536	154.6
[M]+	252.05632142	153.3
[M]-	252.05741858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe