CID 6380917

3306-07-8

Structural Information

Molecular Formula
C9H7ClO
SMILES
C1=CC=C(C=C1)C(=O)/C=C/Cl
InChI
InChI=1S/C9H7ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKey
MHZUGELJKUYWQA-VOTSOKGWSA-N
Compound name
(E)-3-chloro-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

166.01854 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.025816 130.9
[M+Na]+ 189.007758 139.5
[M-H]- 165.011264 134.4
[M+NH4]+ 184.052363 152.2
[M+K]+ 204.981698 135.4
[M+H-H2O]+ 149.015800 126.4
[M+HCOO]- 211.016741 150.6
[M+CH3COO]- 225.032391 175.7
[M+Na-2H]- 186.993206 137.5
[M]+ 166.01799142 132.1
[M]- 166.01908858 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