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
9
Annotation Hits

442
References

88429
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 120.8
[M+Na]+ 143.04674 128.9
[M-H]- 119.05024 124.6
[M+NH4]+ 138.09134 143.2
[M+K]+ 159.02068 127.4
[M+H-H2O]+ 103.05478 115.6
[M+HCOO]- 165.05572 146.2
[M+CH3COO]- 179.07137 169.5
[M+Na-2H]- 141.03219 129.8
[M]+ 120.05697 121.1
[M]- 120.05807 121.1
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

No patent data available for this compound.