CID 11622456

1-chloro-3-phenoxypropan-2-one

Structural Information

Molecular Formula
C9H9ClO2
SMILES
C1=CC=C(C=C1)OCC(=O)CCl
InChI
InChI=1S/C9H9ClO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
SHASLAUEJHRDFZ-UHFFFAOYSA-N
Compound name
1-chloro-3-phenoxypropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

184.02911 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 135.1
[M+Na]+ 207.01833 148.7
[M+NH4]+ 202.06293 144.1
[M+K]+ 222.99227 141.6
[M-H]- 183.02183 137.1
[M+Na-2H]- 205.00378 142.7
[M]+ 184.02856 137.9
[M]- 184.02966 137.9
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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