CID 562563

2-phenylpent-4-enal

Structural Information

Molecular Formula
C11H12O
SMILES
C=CCC(C=O)C1=CC=CC=C1
InChI
InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2
InChIKey
PBWQZEMADHTUIF-UHFFFAOYSA-N
Compound name
2-phenylpent-4-enal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

205
Patents

160.08882 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.096096 133.8
[M+Na]+ 183.078038 140.8
[M-H]- 159.081544 137.2
[M+NH4]+ 178.122643 154.5
[M+K]+ 199.051978 138.2
[M+H-H2O]+ 143.086080 128.1
[M+HCOO]- 205.087021 157.4
[M+CH3COO]- 219.102671 178.5
[M+Na-2H]- 181.063486 139.9
[M]+ 160.08827142 133.9
[M]- 160.08936858 133.9
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