CID 84672738

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

Structural Information

Molecular Formula
C9H7ClF2O
SMILES
CC(=O)C1=C(C=CC(=C1)Cl)C(F)F
InChI
InChI=1S/C9H7ClF2O/c1-5(13)8-4-6(10)2-3-7(8)9(11)12/h2-4,9H,1H3
InChIKey
YHKHLDIREHCQQW-UHFFFAOYSA-N
Compound name
1-[5-chloro-2-(difluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.01535 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.022626 134.6
[M+Na]+ 227.004568 144.6
[M-H]- 203.008074 136.1
[M+NH4]+ 222.049173 154.8
[M+K]+ 242.978508 140.6
[M+H-H2O]+ 187.012610 128.6
[M+HCOO]- 249.013551 151.0
[M+CH3COO]- 263.029201 185.8
[M+Na-2H]- 224.990016 137.6
[M]+ 204.01480142 134.6
[M]- 204.01589858 134.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.