CID 786884

77953-17-4

Structural Information

Molecular Formula
C18H16O4
SMILES
C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H16O4/c19-16(13-7-3-1-4-8-13)11-15(18(21)22)12-17(20)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,22)
InChIKey
YSXGPYZKEDCAMT-UHFFFAOYSA-N
Compound name
4-oxo-2-phenacyl-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

296.10486 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 168.4
[M+Na]+ 319.09408 172.1
[M-H]- 295.09758 172.9
[M+NH4]+ 314.13868 181.5
[M+K]+ 335.06802 169.1
[M+H-H2O]+ 279.10212 160.4
[M+HCOO]- 341.10306 187.2
[M+CH3COO]- 355.11871 200.7
[M+Na-2H]- 317.07953 169.0
[M]+ 296.10431 168.0
[M]- 296.10541 168.0
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