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

1
Patents

204.01535 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.02263 135.0
[M+Na]+ 227.00457 145.2
[M-H]- 203.00807 136.4
[M+NH4]+ 222.04917 155.3
[M+K]+ 242.97851 140.8
[M+H-H2O]+ 187.01261 128.9
[M+HCOO]- 249.01355 152.4
[M+CH3COO]- 263.02920 184.9
[M+Na-2H]- 224.99002 139.2
[M]+ 204.01480 135.6
[M]- 204.01590 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