CID 16776892

Propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate

Structural Information

Molecular Formula

C₉H₁₂ClNO₂S

SMILES

CC(C)OC(=O)CC1=NC(=CS1)CCl

InChI

InChI=1S/C9H12ClNO2S/c1-6(2)13-9(12)3-8-11-7(4-10)5-14-8/h5-6H,3-4H2,1-2H3

InChIKey

LHYDYCXHUPTVDM-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.02773 Da
Monoisotopic Mass: 2.0
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]+	234.035006	149.2
[M+Na]+	256.016948	158.1
[M-H]-	232.020454	152.0
[M+NH4]+	251.061553	169.2
[M+K]+	271.990888	155.0
[M+H-H2O]+	216.024990	143.9
[M+HCOO]-	278.025931	162.0
[M+CH3COO]-	292.041581	186.9
[M+Na-2H]-	254.002396	148.2
[M]+	233.02718142	155.6
[M]-	233.02827858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.