CID 7131948

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

Structural Information

Molecular Formula
C9H6ClFN2O
SMILES
C1=CC(=CC=C1C2=NC(=NO2)CCl)F
InChI
InChI=1S/C9H6ClFN2O/c10-5-8-12-9(14-13-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKey
REASHIJFDMZTQP-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

212.01527 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.022546 139.2
[M+Na]+ 235.004488 150.7
[M-H]- 211.007994 143.0
[M+NH4]+ 230.049093 156.7
[M+K]+ 250.978428 147.1
[M+H-H2O]+ 195.012530 131.0
[M+HCOO]- 257.013471 156.9
[M+CH3COO]- 271.029121 153.0
[M+Na-2H]- 232.989936 145.4
[M]+ 212.01472142 142.0
[M]- 212.01581858 142.0
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