CID 118042438

2-fluoro-4-[3-(hydroxymethyl)phenyl]benzonitrile

Structural Information

Molecular Formula
C14H10FNO
SMILES
C1=CC(=CC(=C1)C2=CC(=C(C=C2)C#N)F)CO
InChI
InChI=1S/C14H10FNO/c15-14-7-12(4-5-13(14)8-16)11-3-1-2-10(6-11)9-17/h1-7,17H,9H2
InChIKey
XBCYVLVMHBZDBJ-UHFFFAOYSA-N
Compound name
2-fluoro-4-[3-(hydroxymethyl)phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

227.07465 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.081926 150.9
[M+Na]+ 250.063868 162.2
[M-H]- 226.067374 154.4
[M+NH4]+ 245.108473 166.7
[M+K]+ 266.037808 155.8
[M+H-H2O]+ 210.071910 137.1
[M+HCOO]- 272.072851 169.4
[M+CH3COO]- 286.088501 200.2
[M+Na-2H]- 248.049316 155.1
[M]+ 227.07410142 144.5
[M]- 227.07519858 144.5
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