CID 62362

Eugenyl benzoate

Structural Information

Molecular Formula
C17H16O3
SMILES
COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3
InChIKey
ZOGNBLKDKPCKGB-UHFFFAOYSA-N
Compound name
(2-methoxy-4-prop-2-enylphenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

206
Patents

268.10995 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11723 160.9
[M+Na]+ 291.09917 168.3
[M-H]- 267.10267 167.7
[M+NH4]+ 286.14377 177.2
[M+K]+ 307.07311 164.8
[M+H-H2O]+ 251.10721 153.1
[M+HCOO]- 313.10815 184.4
[M+CH3COO]- 327.12380 197.9
[M+Na-2H]- 289.08462 164.8
[M]+ 268.10940 164.0
[M]- 268.11050 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe