CID 10312

Atropaldehyde

Structural Information

Molecular Formula
C9H8O
SMILES
C=C(C=O)C1=CC=CC=C1
InChI
InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2
InChIKey
ZFBRJUBOJXNIQM-UHFFFAOYSA-N
Compound name
2-phenylprop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

3206
Patents

132.05751 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06479 124.3
[M+Na]+ 155.04673 132.1
[M-H]- 131.05023 128.1
[M+NH4]+ 150.09133 146.2
[M+K]+ 171.02067 130.1
[M+H-H2O]+ 115.05477 119.1
[M+HCOO]- 177.05571 148.6
[M+CH3COO]- 191.07136 172.4
[M+Na-2H]- 153.03218 131.5
[M]+ 132.05696 123.7
[M]- 132.05806 123.7
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