CID 2776515

3-methyl-5-phenylisoxazole-4-carbonyl chloride

Structural Information

Molecular Formula

C₁₁H₈ClNO₂

SMILES

CC1=NOC(=C1C(=O)Cl)C2=CC=CC=C2

InChI

InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(15-13-7)8-5-3-2-4-6-8/h2-6H,1H3

InChIKey

YVFYIVAJRVFJHR-UHFFFAOYSA-N

Compound name

3-methyl-5-phenyl-1,2-oxazole-4-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 221.02435 Da
Monoisotopic Mass: 2.9
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]+	222.031626	144.4
[M+Na]+	244.013568	154.9
[M-H]-	220.017074	151.1
[M+NH4]+	239.058173	162.9
[M+K]+	259.987508	151.9
[M+H-H2O]+	204.021610	138.1
[M+HCOO]-	266.022551	163.3
[M+CH3COO]-	280.038201	185.6
[M+Na-2H]-	241.999016	149.1
[M]+	221.02380142	148.7
[M]-	221.02489858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe