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

3
Patents

217.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 146.3
[M+Na]+ 240.06312 154.3
[M-H]- 216.06662 147.4
[M+NH4]+ 235.10772 164.7
[M+K]+ 256.03706 151.0
[M+H-H2O]+ 200.07116 140.4
[M+HCOO]- 262.07210 165.6
[M+CH3COO]- 276.08775 183.2
[M+Na-2H]- 238.04857 149.3
[M]+ 217.07335 146.4
[M]- 217.07445 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.