CID 2741217

Maybridge1_007778

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CC1=C(N=C(S1)NC2=CC=CC=C2)CC(=O)OC

InChI

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

InChIKey

HAIOHCJEVXNRSA-UHFFFAOYSA-N

Compound name

methyl 2-(2-anilino-5-methyl-1,3-thiazol-4-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 5
Patents: 262.0776 Da
Monoisotopic Mass: 3.1
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]+	263.084876	158.4
[M+Na]+	285.066818	166.7
[M-H]-	261.070324	164.6
[M+NH4]+	280.111423	176.1
[M+K]+	301.040758	163.1
[M+H-H2O]+	245.074860	151.0
[M+HCOO]-	307.075801	178.2
[M+CH3COO]-	321.091451	195.8
[M+Na-2H]-	283.052266	159.4
[M]+	262.07705142	162.3
[M]-	262.07814858	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe