CID 60649073

1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-one

Structural Information

Molecular Formula
C9H7ClF2O2
SMILES
CC(=O)C1=C(C=CC(=C1)Cl)OC(F)F
InChI
InChI=1S/C9H7ClF2O2/c1-5(13)7-4-6(10)2-3-8(7)14-9(11)12/h2-4,9H,1H3
InChIKey
BPMUCEHKIZKHPU-UHFFFAOYSA-N
Compound name
1-[5-chloro-2-(difluoromethoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

220.01027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.017546 137.6
[M+Na]+ 242.999488 147.6
[M-H]- 219.002994 139.2
[M+NH4]+ 238.044093 157.2
[M+K]+ 258.973428 144.2
[M+H-H2O]+ 203.007530 131.5
[M+HCOO]- 265.008471 154.3
[M+CH3COO]- 279.024121 187.7
[M+Na-2H]- 240.984936 140.7
[M]+ 220.00972142 139.1
[M]- 220.01081858 139.1
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