CID 7707

3-phenylpropanal

Structural Information

Molecular Formula
C9H10O
SMILES
C1=CC=C(C=C1)CCC=O
InChI
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChIKey
YGCZTXZTJXYWCO-UHFFFAOYSA-N
Compound name
3-phenylpropanal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

50
References

29138
Patents

134.07317 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.08045 125.5
[M+Na]+ 157.06239 133.2
[M-H]- 133.06589 129.1
[M+NH4]+ 152.10699 147.4
[M+K]+ 173.03633 131.4
[M+H-H2O]+ 117.07043 120.1
[M+HCOO]- 179.07137 150.6
[M+CH3COO]- 193.08702 172.6
[M+Na-2H]- 155.04784 133.9
[M]+ 134.07262 126.2
[M]- 134.07372 126.2
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.