CID 3672296

2-phenylpropanedial

Structural Information

Molecular Formula
C9H8O2
SMILES
C1=CC=C(C=C1)C(C=O)C=O
InChI
InChI=1S/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,9H
InChIKey
PGTSKBVCLZBQFK-UHFFFAOYSA-N
Compound name
2-phenylpropanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

532
Patents

148.05243 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.05971 127.8
[M+Na]+ 171.04165 135.5
[M-H]- 147.04515 131.5
[M+NH4]+ 166.08625 148.9
[M+K]+ 187.01559 134.0
[M+H-H2O]+ 131.04969 122.2
[M+HCOO]- 193.05063 152.3
[M+CH3COO]- 207.06628 174.4
[M+Na-2H]- 169.02710 134.9
[M]+ 148.05188 128.6
[M]- 148.05298 128.6
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