CID 8027132

3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C10H9ClN2O
SMILES
C1=CC=C(C=C1)CC2=NOC(=N2)CCl
InChI
InChI=1S/C10H9ClN2O/c11-7-10-12-9(13-14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
RUERNNLQCZMFKW-UHFFFAOYSA-N
Compound name
3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

208.04034 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.047616 141.8
[M+Na]+ 231.029558 151.8
[M-H]- 207.033064 146.4
[M+NH4]+ 226.074163 159.2
[M+K]+ 247.003498 148.5
[M+H-H2O]+ 191.037600 134.0
[M+HCOO]- 253.038541 160.1
[M+CH3COO]- 267.054191 155.4
[M+Na-2H]- 229.015006 148.7
[M]+ 208.03979142 145.5
[M]- 208.04088858 145.5
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