CID 10443138

3-phenyl-3-(pyridin-2-yl)propanal

Structural Information

Molecular Formula
C14H13NO
SMILES
C1=CC=C(C=C1)C(CC=O)C2=CC=CC=N2
InChI
InChI=1S/C14H13NO/c16-11-9-13(12-6-2-1-3-7-12)14-8-4-5-10-15-14/h1-8,10-11,13H,9H2
InChIKey
NIUINLYXRYRLBJ-UHFFFAOYSA-N
Compound name
3-phenyl-3-pyridin-2-ylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

211.09972 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.106996 146.7
[M+Na]+ 234.088938 153.3
[M-H]- 210.092444 151.6
[M+NH4]+ 229.133543 163.4
[M+K]+ 250.062878 149.6
[M+H-H2O]+ 194.096980 138.4
[M+HCOO]- 256.097921 169.2
[M+CH3COO]- 270.113571 186.7
[M+Na-2H]- 232.074386 153.7
[M]+ 211.09917142 146.3
[M]- 211.10026858 146.3
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