CID 998

Phenylacetaldehyde

Structural Information

Molecular Formula
C8H8O
SMILES
C1=CC=C(C=C1)CC=O
InChI
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
DTUQWGWMVIHBKE-UHFFFAOYSA-N
Compound name
2-phenylacetaldehyde
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

439
References

70005
Patents

120.05752 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.06480 122.2
[M+Na]+ 143.04674 136.0
[M+NH4]+ 138.09134 131.8
[M+K]+ 159.02068 128.6
[M-H]- 119.05024 125.0
[M+Na-2H]- 141.03219 130.8
[M]+ 120.05697 125.0
[M]- 120.05807 125.0
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