CID 105394

Butyl 4-benzoylbenzoate

Structural Information

Molecular Formula
C18H18O3
SMILES
CCCCOC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18O3/c1-2-3-13-21-18(20)16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3
InChIKey
JCRFJXHYVBFWRE-UHFFFAOYSA-N
Compound name
butyl 4-benzoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

282.12558 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 166.3
[M+Na]+ 305.11480 171.9
[M-H]- 281.11830 172.5
[M+NH4]+ 300.15940 181.5
[M+K]+ 321.08874 168.7
[M+H-H2O]+ 265.12284 158.1
[M+HCOO]- 327.12378 188.3
[M+CH3COO]- 341.13943 200.6
[M+Na-2H]- 303.10025 169.0
[M]+ 282.12503 168.6
[M]- 282.12613 168.6
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