CID 4962827

5-(3-chloropropyl)-3-phenyl-1,2,4-oxadiazole

Structural Information

Molecular Formula
C11H11ClN2O
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)CCCCl
InChI
InChI=1S/C11H11ClN2O/c12-8-4-7-10-13-11(14-15-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
KGPLNKMMWKJLJA-UHFFFAOYSA-N
Compound name
5-(3-chloropropyl)-3-phenyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

222.05598 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.063256 146.5
[M+Na]+ 245.045198 156.1
[M-H]- 221.048704 150.9
[M+NH4]+ 240.089803 163.3
[M+K]+ 261.019138 152.5
[M+H-H2O]+ 205.053240 138.5
[M+HCOO]- 267.054181 164.5
[M+CH3COO]- 281.069831 159.6
[M+Na-2H]- 243.030646 152.8
[M]+ 222.05543142 150.5
[M]- 222.05652858 150.5
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