CID 5706425

Cinnamaldehyde, beta-chloro-

Structural Information

Molecular Formula
C9H7ClO
SMILES
C1=CC=C(C=C1)/C(=C/C=O)/Cl
InChI
InChI=1S/C9H7ClO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-7H/b9-6-
InChIKey
MJLAQCMQXBYZQC-TWGQIWQCSA-N
Compound name
(Z)-3-chloro-3-phenylprop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

166.01854 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02582 130.9
[M+Na]+ 189.00776 139.5
[M-H]- 165.01126 134.4
[M+NH4]+ 184.05236 152.2
[M+K]+ 204.98170 135.4
[M+H-H2O]+ 149.01580 126.4
[M+HCOO]- 211.01674 150.6
[M+CH3COO]- 225.03239 175.7
[M+Na-2H]- 186.99321 137.5
[M]+ 166.01799 132.1
[M]- 166.01909 132.1
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