CID 353469

2-chloro-2-phenylpropanal

Structural Information

Molecular Formula
C9H9ClO
SMILES
CC(C=O)(C1=CC=CC=C1)Cl
InChI
InChI=1S/C9H9ClO/c1-9(10,7-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
GUXSRVZDSMGGJX-UHFFFAOYSA-N
Compound name
2-chloro-2-phenylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

168.0342 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04148 132.0
[M+Na]+ 191.02342 141.0
[M-H]- 167.02692 135.8
[M+NH4]+ 186.06802 153.5
[M+K]+ 206.99736 137.4
[M+H-H2O]+ 151.03146 127.8
[M+HCOO]- 213.03240 150.9
[M+CH3COO]- 227.04805 176.7
[M+Na-2H]- 189.00887 140.5
[M]+ 168.03365 134.2
[M]- 168.03475 134.2
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