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]+ 255.06951 153.6
[M+Na]+ 277.05145 164.6
[M-H]- 253.05495 157.2
[M+NH4]+ 272.09605 169.7
[M+K]+ 293.02539 160.3
[M+H-H2O]+ 237.05949 145.0
[M+HCOO]- 299.06043 170.2
[M+CH3COO]- 313.07608 193.1
[M+Na-2H]- 275.03690 157.3
[M]+ 254.06168 157.7
[M]- 254.06278 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.