CID 10467367

2-(3-oxoprop-1-en-1-yl)phenyl benzoate

Structural Information

Molecular Formula
C16H12O3
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2/C=C/C=O
InChI
InChI=1S/C16H12O3/c17-12-6-10-13-7-4-5-11-15(13)19-16(18)14-8-2-1-3-9-14/h1-12H/b10-6+
InChIKey
QRGLVSPIIXTSIE-UXBLZVDNSA-N
Compound name
[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

25
Patents

252.07864 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.085916 155.8
[M+Na]+ 275.067858 163.1
[M-H]- 251.071364 162.4
[M+NH4]+ 270.112463 172.4
[M+K]+ 291.041798 159.1
[M+H-H2O]+ 235.075900 148.1
[M+HCOO]- 297.076841 179.8
[M+CH3COO]- 311.092491 192.3
[M+Na-2H]- 273.053306 160.9
[M]+ 252.07809142 157.3
[M]- 252.07918858 157.3
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