CID 7064023

871478-85-2

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CC1=C(C=C(C=C1)C2=C(SC(=N2)N)CC(=O)O)C

InChI

InChI=1S/C13H14N2O2S/c1-7-3-4-9(5-8(7)2)12-10(6-11(16)17)18-13(14)15-12/h3-5H,6H2,1-2H3,(H2,14,15)(H,16,17)

InChIKey

KPWQEBRONVVIER-UHFFFAOYSA-N

Compound name

2-[2-amino-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.0776 Da
Monoisotopic Mass: 2.5
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]+	263.084876	158.4
[M+Na]+	285.066818	167.9
[M-H]-	261.070324	163.3
[M+NH4]+	280.111423	175.5
[M+K]+	301.040758	163.0
[M+H-H2O]+	245.074860	151.8
[M+HCOO]-	307.075801	175.9
[M+CH3COO]-	321.091451	195.9
[M+Na-2H]-	283.052266	156.7
[M]+	262.07705142	160.4
[M]-	262.07814858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.