CID 12239381

4-chloro-3-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde

Structural Information

Molecular Formula

C₅H₄ClNO₂S

SMILES

CN1C(=C(SC1=O)C=O)Cl

InChI

InChI=1S/C5H4ClNO2S/c1-7-4(6)3(2-8)10-5(7)9/h2H,1H3

InChIKey

UZEXESAVNCYSNF-UHFFFAOYSA-N

Compound name

4-chloro-3-methyl-2-oxo-1,3-thiazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 176.96513 Da
Monoisotopic Mass: 1.0
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]+	177.97241	129.1
[M+Na]+	199.95435	142.3
[M-H]-	175.95785	133.1
[M+NH4]+	194.99895	152.0
[M+K]+	215.92829	138.6
[M+H-H2O]+	159.96239	125.1
[M+HCOO]-	221.96333	145.3
[M+CH3COO]-	235.97898	175.5
[M+Na-2H]-	197.93980	130.9
[M]+	176.96458	135.3
[M]-	176.96568	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe