CID 91323935

5-benzyl-3-(chloromethyl)-1,2-oxazole

Structural Information

Molecular Formula
C11H10ClNO
SMILES
C1=CC=C(C=C1)CC2=CC(=NO2)CCl
InChI
InChI=1S/C11H10ClNO/c12-8-10-7-11(14-13-10)6-9-4-2-1-3-5-9/h1-5,7H,6,8H2
InChIKey
NKCHLLBUCTUPHG-UHFFFAOYSA-N
Compound name
5-benzyl-3-(chloromethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

207.04509 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.052366 142.5
[M+Na]+ 230.034308 152.2
[M-H]- 206.037814 148.5
[M+NH4]+ 225.078913 161.4
[M+K]+ 246.008248 148.7
[M+H-H2O]+ 190.042350 135.8
[M+HCOO]- 252.043291 161.9
[M+CH3COO]- 266.058941 156.4
[M+Na-2H]- 228.019756 149.0
[M]+ 207.04454142 146.1
[M]- 207.04563858 146.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe