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]+ 281.11723 164.0
[M+Na]+ 303.09917 170.9
[M-H]- 279.10267 170.7
[M+NH4]+ 298.14377 179.6
[M+K]+ 319.07311 167.1
[M+H-H2O]+ 263.10721 156.2
[M+HCOO]- 325.10815 186.3
[M+CH3COO]- 339.12380 201.0
[M+Na-2H]- 301.08462 166.1
[M]+ 280.10940 166.1
[M]- 280.11050 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