CID 2769386

18903-17-8

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

CCOC(=O)C1=C(SC(=N1)C)C(=O)OCC

InChI

InChI=1S/C10H13NO4S/c1-4-14-9(12)7-8(10(13)15-5-2)16-6(3)11-7/h4-5H2,1-3H3

InChIKey

AYIRUTZHPSMMAW-UHFFFAOYSA-N

Compound name

diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 243.05653 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]+	244.06381	152.7
[M+Na]+	266.04575	161.4
[M-H]-	242.04925	155.7
[M+NH4]+	261.09035	171.5
[M+K]+	282.01969	160.3
[M+H-H2O]+	226.05379	146.6
[M+HCOO]-	288.05473	170.3
[M+CH3COO]-	302.07038	189.8
[M+Na-2H]-	264.03120	151.3
[M]+	243.05598	160.2
[M]-	243.05708	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe