CID 43119033

4-(3-fluorophenyl)oxane-4-carbonitrile

Structural Information

Molecular Formula
C12H12FNO
SMILES
C1COCCC1(C#N)C2=CC(=CC=C2)F
InChI
InChI=1S/C12H12FNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2
InChIKey
ISKQMVJXZOBQJH-UHFFFAOYSA-N
Compound name
4-(3-fluorophenyl)oxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

205.09029 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.097566 142.2
[M+Na]+ 228.079508 151.7
[M-H]- 204.083014 146.9
[M+NH4]+ 223.124113 159.6
[M+K]+ 244.053448 147.3
[M+H-H2O]+ 188.087550 128.7
[M+HCOO]- 250.088491 158.3
[M+CH3COO]- 264.104141 153.5
[M+Na-2H]- 226.064956 148.6
[M]+ 205.08974142 133.4
[M]- 205.09083858 133.4
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