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

32
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

literature stripe

Patent stripe

patents stripe