CID 104454

4-thiazoleacetic acid, 2-amino-, ethyl ester

Structural Information

Molecular Formula

C₇H₁₀N₂O₂S

SMILES

CCOC(=O)CC1=CSC(=N1)N

InChI

InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)

InChIKey

SHQNGLYXRFCPGZ-UHFFFAOYSA-N

Compound name

ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 1241
Patents: 186.0463 Da
Monoisotopic Mass: 0.8
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]+	187.053576	138.4
[M+Na]+	209.035518	146.9
[M-H]-	185.039024	140.9
[M+NH4]+	204.080123	158.9
[M+K]+	225.009458	145.1
[M+H-H2O]+	169.043560	132.1
[M+HCOO]-	231.044501	157.8
[M+CH3COO]-	245.060151	180.4
[M+Na-2H]-	207.020966	139.5
[M]+	186.04575142	141.1
[M]-	186.04684858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe