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

16
Patents

207.06842 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.075696 148.7
[M+Na]+ 230.057638 159.9
[M-H]- 206.061144 154.5
[M+NH4]+ 225.102243 165.6
[M+K]+ 246.031578 153.9
[M+H-H2O]+ 190.065680 135.4
[M+HCOO]- 252.066621 169.6
[M+CH3COO]- 266.082271 198.3
[M+Na-2H]- 228.043086 154.4
[M]+ 207.06787142 143.9
[M]- 207.06896858 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