CID 206367

49779-96-6

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₃S

SMILES

CC(=O)NC1=NC(=C(S1)CC(=O)O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H11ClN2O3S/c1-7(17)15-13-16-12(10(20-13)6-11(18)19)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,18,19)(H,15,16,17)

InChIKey

WRDDUWAOAXNARV-UHFFFAOYSA-N

Compound name

2-[2-acetamido-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 310.01788 Da
Monoisotopic Mass: 2.3
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]+	311.025156	167.0
[M+Na]+	333.007098	176.0
[M-H]-	309.010604	172.2
[M+NH4]+	328.051703	182.9
[M+K]+	348.981038	170.5
[M+H-H2O]+	293.015140	161.0
[M+HCOO]-	355.016081	180.0
[M+CH3COO]-	369.031731	200.5
[M+Na-2H]-	330.992546	165.8
[M]+	310.01733142	171.7
[M]-	310.01842858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe