CID 3023703

2-butanone, 4-[4-(benzoyloxy)phenyl]-

Structural Information

Molecular Formula
C17H16O3
SMILES
CC(=O)CCC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H16O3/c1-13(18)7-8-14-9-11-16(12-10-14)20-17(19)15-5-3-2-4-6-15/h2-6,9-12H,7-8H2,1H3
InChIKey
SGCBNKSLSODZJZ-UHFFFAOYSA-N
Compound name
[4-(3-oxobutyl)phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

268.10995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11723 161.6
[M+Na]+ 291.09917 167.7
[M-H]- 267.10267 168.0
[M+NH4]+ 286.14377 177.4
[M+K]+ 307.07311 164.6
[M+H-H2O]+ 251.10721 153.7
[M+HCOO]- 313.10815 184.0
[M+CH3COO]- 327.12380 197.6
[M+Na-2H]- 289.08462 164.9
[M]+ 268.10940 163.6
[M]- 268.11050 163.6
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