CID 4180287

4-chloro-4'-phenoxybutyrophenone

Structural Information

Molecular Formula
C16H15ClO2
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)CCCCl
InChI
InChI=1S/C16H15ClO2/c17-12-4-7-16(18)13-8-10-15(11-9-13)19-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2
InChIKey
FSZSCUJOLVNTIZ-UHFFFAOYSA-N
Compound name
4-chloro-1-(4-phenoxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

274.07605 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08333 160.9
[M+Na]+ 297.06527 168.4
[M-H]- 273.06877 167.1
[M+NH4]+ 292.10987 177.6
[M+K]+ 313.03921 163.1
[M+H-H2O]+ 257.07331 153.9
[M+HCOO]- 319.07425 179.7
[M+CH3COO]- 333.08990 196.9
[M+Na-2H]- 295.05072 165.5
[M]+ 274.07550 164.8
[M]- 274.07660 164.8
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