CID 3794977

2-propenal, 3-(4-chlorophenyl)-

Structural Information

Molecular Formula
C9H7ClO
SMILES
C1=CC(=CC=C1C=CC=O)Cl
InChI
InChI=1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H
InChIKey
HONRSHHPFBMLBT-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

656
Patents

166.01854 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02582 130.9
[M+Na]+ 189.00776 145.8
[M+NH4]+ 184.05236 140.3
[M+K]+ 204.98170 137.3
[M-H]- 165.01126 133.4
[M+Na-2H]- 186.99321 139.0
[M]+ 166.01799 134.0
[M]- 166.01909 134.0
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

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