CID 5924929

49678-02-6

Structural Information

Molecular Formula
C9H7ClO
SMILES
C1=CC(=CC=C1/C=C/C=O)Cl
InChI
InChI=1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+
InChIKey
HONRSHHPFBMLBT-OWOJBTEDSA-N
Compound name
(E)-3-(4-chlorophenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

669
Patents

166.01854 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.025816 130.1
[M+Na]+ 189.007758 140.0
[M-H]- 165.011264 133.9
[M+NH4]+ 184.052363 151.8
[M+K]+ 204.981698 135.4
[M+H-H2O]+ 149.015800 125.7
[M+HCOO]- 211.016741 150.8
[M+CH3COO]- 225.032391 175.9
[M+Na-2H]- 186.993206 137.3
[M]+ 166.01799142 132.3
[M]- 166.01908858 132.3
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