CID 235453

2-(1h-indol-3-yl)-4-oxo-4-phenylbutanoic acid

Structural Information

Molecular Formula
C18H15NO3
SMILES
C1=CC=C(C=C1)C(=O)CC(C2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C18H15NO3/c20-17(12-6-2-1-3-7-12)10-14(18(21)22)15-11-19-16-9-5-4-8-13(15)16/h1-9,11,14,19H,10H2,(H,21,22)
InChIKey
SJVMWLJNHPHNPT-UHFFFAOYSA-N
Compound name
2-(1H-indol-3-yl)-4-oxo-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

19
Patents

293.1052 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11248 167.2
[M+Na]+ 316.09442 173.7
[M-H]- 292.09792 171.1
[M+NH4]+ 311.13902 181.9
[M+K]+ 332.06836 168.5
[M+H-H2O]+ 276.10246 159.6
[M+HCOO]- 338.10340 185.9
[M+CH3COO]- 352.11905 197.3
[M+Na-2H]- 314.07987 169.5
[M]+ 293.10465 166.9
[M]- 293.10575 166.9
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

No patent data available for this compound.