CID 4962009

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

Structural Information

Molecular Formula
C12H13ClN2O
SMILES
CC(C)C1=CC=C(C=C1)C2=NOC(=N2)CCl
InChI
InChI=1S/C12H13ClN2O/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-13)16-15-12/h3-6,8H,7H2,1-2H3
InChIKey
DJXRLUNPDLKRQB-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

236.07164 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07892 150.8
[M+Na]+ 259.06086 165.8
[M+NH4]+ 254.10546 159.2
[M+K]+ 275.03480 160.5
[M-H]- 235.06436 155.0
[M+Na-2H]- 257.04631 158.5
[M]+ 236.07109 154.5
[M]- 236.07219 154.5
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