CID 1394062

135689-93-9

Structural Information

Molecular Formula
C14H9NO
SMILES
C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C14H9NO/c15-9-13-3-1-2-4-14(13)12-7-5-11(10-16)6-8-12/h1-8,10H
InChIKey
GOMLISZHRJBRGK-UHFFFAOYSA-N
Compound name
2-(4-formylphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

207.06842 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07570 148.0
[M+Na]+ 230.05764 163.0
[M+NH4]+ 225.10224 153.7
[M+K]+ 246.03158 151.4
[M-H]- 206.06114 145.4
[M+Na-2H]- 228.04309 155.2
[M]+ 207.06787 148.8
[M]- 207.06897 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe