CID 237487

4-oxo-3,4-diphenylbutanoic acid

Structural Information

Molecular Formula
C16H14O3
SMILES
C1=CC=C(C=C1)C(CC(=O)O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H14O3/c17-15(18)11-14(12-7-3-1-4-8-12)16(19)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)
InChIKey
UPIUBJLNVKULID-UHFFFAOYSA-N
Compound name
4-oxo-3,4-diphenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

254.0943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 157.5
[M+Na]+ 277.08352 162.4
[M-H]- 253.08702 162.4
[M+NH4]+ 272.12812 172.8
[M+K]+ 293.05746 159.1
[M+H-H2O]+ 237.09156 150.1
[M+HCOO]- 299.09250 177.8
[M+CH3COO]- 313.10815 192.5
[M+Na-2H]- 275.06897 160.4
[M]+ 254.09375 156.4
[M]- 254.09485 156.4
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