CID 10103423

5-(3-chloropropyl)-3-methylisoxazole

Structural Information

Molecular Formula

C₇H₁₀ClNO

SMILES

CC1=NOC(=C1)CCCCl

InChI

InChI=1S/C7H10ClNO/c1-6-5-7(10-9-6)3-2-4-8/h5H,2-4H2,1H3

InChIKey

WKCCXMQDJNSMOT-UHFFFAOYSA-N

Compound name

5-(3-chloropropyl)-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 159.04509 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]+	160.052366	130.8
[M+Na]+	182.034308	140.7
[M-H]-	158.037814	133.7
[M+NH4]+	177.078913	152.0
[M+K]+	198.008248	138.9
[M+H-H2O]+	142.042350	125.6
[M+HCOO]-	204.043291	150.0
[M+CH3COO]-	218.058941	175.0
[M+Na-2H]-	180.019756	137.3
[M]+	159.04454142	135.3
[M]-	159.04563858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe