CID 4962683

2-(1-chloroethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C11H11ClN2O
SMILES
CC1=CC(=CC=C1)C2=NN=C(O2)C(C)Cl
InChI
InChI=1S/C11H11ClN2O/c1-7-4-3-5-9(6-7)11-14-13-10(15-11)8(2)12/h3-6,8H,1-2H3
InChIKey
CRIYFDWVUKKTIA-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.05598 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.063256 146.6
[M+Na]+ 245.045198 156.9
[M-H]- 221.048704 151.7
[M+NH4]+ 240.089803 163.7
[M+K]+ 261.019138 153.7
[M+H-H2O]+ 205.053240 139.1
[M+HCOO]- 267.054181 163.6
[M+CH3COO]- 281.069831 160.0
[M+Na-2H]- 243.030646 151.1
[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

No patent data available for this compound.