CID 46318634

1-chloro-3-(3,4-difluorophenyl)propan-2-one

Structural Information

Molecular Formula
C9H7ClF2O
SMILES
C1=CC(=C(C=C1CC(=O)CCl)F)F
InChI
InChI=1S/C9H7ClF2O/c10-5-7(13)3-6-1-2-8(11)9(12)4-6/h1-2,4H,3,5H2
InChIKey
BBVRSAALAJWKQD-UHFFFAOYSA-N
Compound name
1-chloro-3-(3,4-difluorophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

204.01535 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.022626 135.0
[M+Na]+ 227.004568 145.2
[M-H]- 203.008074 136.4
[M+NH4]+ 222.049173 155.3
[M+K]+ 242.978508 140.8
[M+H-H2O]+ 187.012610 128.9
[M+HCOO]- 249.013551 152.4
[M+CH3COO]- 263.029201 184.9
[M+Na-2H]- 224.990016 139.2
[M]+ 204.01480142 135.6
[M]- 204.01589858 135.6
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

patents stripe