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 151.4
[M+Na]+ 259.06086 161.2
[M-H]- 235.06436 156.2
[M+NH4]+ 254.10546 167.9
[M+K]+ 275.03480 157.8
[M+H-H2O]+ 219.06890 143.7
[M+HCOO]- 281.06984 168.1
[M+CH3COO]- 295.08549 190.1
[M+Na-2H]- 257.04631 155.3
[M]+ 236.07109 155.6
[M]- 236.07219 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