CID 88246

4-(chloromethyl)-3,5-dimethylisoxazole

Structural Information

Molecular Formula
C6H8ClNO
SMILES
CC1=C(C(=NO1)C)CCl
InChI
InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
InChIKey
NIFAUKBQIAURIM-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1360
Patents

145.02943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.036706 125.5
[M+Na]+ 168.018648 136.8
[M-H]- 144.022154 129.0
[M+NH4]+ 163.063253 147.6
[M+K]+ 183.992588 135.2
[M+H-H2O]+ 128.026690 120.9
[M+HCOO]- 190.027631 145.0
[M+CH3COO]- 204.043281 173.1
[M+Na-2H]- 166.004096 132.0
[M]+ 145.02888142 130.0
[M]- 145.02997858 130.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe