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
8
Annotation Hits

442
References

88117
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

literature stripe

Patent stripe

patents stripe