CID 1392677

400748-29-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

207.06842 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07570 148.7
[M+Na]+ 230.05764 159.9
[M-H]- 206.06114 154.5
[M+NH4]+ 225.10224 165.6
[M+K]+ 246.03158 153.9
[M+H-H2O]+ 190.06568 135.4
[M+HCOO]- 252.06662 169.6
[M+CH3COO]- 266.08227 198.3
[M+Na-2H]- 228.04309 154.4
[M]+ 207.06787 143.9
[M]- 207.06897 143.9
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