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

54
Patents

184.02911 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 135.0
[M+Na]+ 207.018328 143.2
[M-H]- 183.021834 138.5
[M+NH4]+ 202.062933 155.5
[M+K]+ 222.992268 140.2
[M+H-H2O]+ 167.026370 130.1
[M+HCOO]- 229.027311 154.7
[M+CH3COO]- 243.042961 179.2
[M+Na-2H]- 205.003776 141.6
[M]+ 184.02856142 138.4
[M]- 184.02965858 138.4
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