CID 3023703

4-(3-oxobutyl)phenyl benzoate

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
1
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 161.9
[M+Na]+ 291.09917 175.6
[M+NH4]+ 286.14377 169.6
[M+K]+ 307.07311 168.4
[M-H]- 267.10267 165.6
[M+Na-2H]- 289.08462 170.4
[M]+ 268.10940 164.9
[M]- 268.11050 164.9
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