CID 79073745

Methyl 4-chloro-2-cyclopropyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula

C₈H₈ClNO₂S

SMILES

COC(=O)C1=C(N=C(S1)C2CC2)Cl

InChI

InChI=1S/C8H8ClNO2S/c1-12-8(11)5-6(9)10-7(13-5)4-2-3-4/h4H,2-3H2,1H3

InChIKey

LBELSOFZUXTBKJ-UHFFFAOYSA-N

Compound name

methyl 4-chloro-2-cyclopropyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 216.99643 Da
Monoisotopic Mass: 2.7
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]+	218.003706	139.5
[M+Na]+	239.985648	151.2
[M-H]-	215.989154	146.4
[M+NH4]+	235.030253	155.4
[M+K]+	255.959588	146.8
[M+H-H2O]+	199.993690	133.9
[M+HCOO]-	261.994631	154.1
[M+CH3COO]-	276.010281	186.0
[M+Na-2H]-	237.971096	140.2
[M]+	216.99588142	147.2
[M]-	216.99697858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe