CID 16227857

5-(3-chloropropyl)-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C12H12ClFN2O
SMILES
CC1=C(C=C(C=C1)C2=NOC(=N2)CCCCl)F
InChI
InChI=1S/C12H12ClFN2O/c1-8-4-5-9(7-10(8)14)12-15-11(17-16-12)3-2-6-13/h4-5,7H,2-3,6H2,1H3
InChIKey
FFLUKIARWMNNLK-UHFFFAOYSA-N
Compound name
5-(3-chloropropyl)-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.06223 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.069506 153.6
[M+Na]+ 277.051448 164.6
[M-H]- 253.054954 157.2
[M+NH4]+ 272.096053 169.7
[M+K]+ 293.025388 160.3
[M+H-H2O]+ 237.059490 145.0
[M+HCOO]- 299.060431 170.2
[M+CH3COO]- 313.076081 193.1
[M+Na-2H]- 275.036896 157.3
[M]+ 254.06168142 157.7
[M]- 254.06277858 157.7
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.