CID 13102743

3-benzylbenzaldehyde

Structural Information

Molecular Formula
C14H12O
SMILES
C1=CC=C(C=C1)CC2=CC(=CC=C2)C=O
InChI
InChI=1S/C14H12O/c15-11-14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2
InChIKey
RMOKWSUUUYFPRQ-UHFFFAOYSA-N
Compound name
3-benzylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

196.08882 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.096096 141.4
[M+Na]+ 219.078038 149.4
[M-H]- 195.081544 148.2
[M+NH4]+ 214.122643 160.6
[M+K]+ 235.051978 145.4
[M+H-H2O]+ 179.086080 134.4
[M+HCOO]- 241.087021 166.3
[M+CH3COO]- 255.102671 184.4
[M+Na-2H]- 217.063486 148.9
[M]+ 196.08827142 141.6
[M]- 196.08936858 141.6
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