CID 117000

2-(4-methylbenzoyl)benzoic acid, 2-propenyl ester

Structural Information

Molecular Formula
C18H16O3
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC=C
InChI
InChI=1S/C18H16O3/c1-3-12-21-18(20)16-7-5-4-6-15(16)17(19)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3
InChIKey
YCLLXKBICMILAO-UHFFFAOYSA-N
Compound name
prop-2-enyl 2-(4-methylbenzoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

280.10995 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.117226 164.0
[M+Na]+ 303.099168 170.9
[M-H]- 279.102674 170.7
[M+NH4]+ 298.143773 179.6
[M+K]+ 319.073108 167.1
[M+H-H2O]+ 263.107210 156.2
[M+HCOO]- 325.108151 186.3
[M+CH3COO]- 339.123801 201.0
[M+Na-2H]- 301.084616 166.1
[M]+ 280.10940142 166.1
[M]- 280.11049858 166.1
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