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

9
Patents

236.07164 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.078916 151.4
[M+Na]+ 259.060858 161.2
[M-H]- 235.064364 156.2
[M+NH4]+ 254.105463 167.9
[M+K]+ 275.034798 157.8
[M+H-H2O]+ 219.068900 143.7
[M+HCOO]- 281.069841 168.1
[M+CH3COO]- 295.085491 190.1
[M+Na-2H]- 257.046306 155.3
[M]+ 236.07109142 155.6
[M]- 236.07218858 155.6
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