CID 118796912

3-(1h-indol-3-yl)-2-oxobutanoic acid

Structural Information

Molecular Formula
C12H11NO3
SMILES
C[C@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)O
InChI
InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m1/s1
InChIKey
VSANSNPZLCXLRK-SSDOTTSWSA-N
Compound name
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

217.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 146.3
[M+Na]+ 240.063118 154.3
[M-H]- 216.066624 147.4
[M+NH4]+ 235.107723 164.7
[M+K]+ 256.037058 151.0
[M+H-H2O]+ 200.071160 140.4
[M+HCOO]- 262.072101 165.6
[M+CH3COO]- 276.087751 183.2
[M+Na-2H]- 238.048566 149.3
[M]+ 217.07335142 146.4
[M]- 217.07444858 146.4
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

No patent data available for this compound.