CID 2764057

5-(chloromethyl)-3-phenylisoxazole

Structural Information

Molecular Formula
C10H8ClNO
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)CCl
InChI
InChI=1S/C10H8ClNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
WKLODVHSLLFKMY-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-phenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

193.02943 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.036706 137.7
[M+Na]+ 216.018648 147.8
[M-H]- 192.022154 143.9
[M+NH4]+ 211.063253 157.2
[M+K]+ 231.992588 144.6
[M+H-H2O]+ 176.026690 131.2
[M+HCOO]- 238.027631 157.5
[M+CH3COO]- 252.043281 152.1
[M+Na-2H]- 214.004096 144.8
[M]+ 193.02888142 141.0
[M]- 193.02997858 141.0
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