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

15
Patents

205.09029 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.09757 142.2
[M+Na]+ 228.07951 151.7
[M-H]- 204.08301 146.9
[M+NH4]+ 223.12411 159.6
[M+K]+ 244.05345 147.3
[M+H-H2O]+ 188.08755 128.7
[M+HCOO]- 250.08849 158.3
[M+CH3COO]- 264.10414 153.5
[M+Na-2H]- 226.06496 148.6
[M]+ 205.08974 133.4
[M]- 205.09084 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