CID 24768551

(2s)-2-(1h-indol-3-yl)pentanoic acid

Structural Information

Molecular Formula
C13H15NO2
SMILES
CCC[C@@H](C1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey
QRCBLBWFQJDFJQ-JTQLQIEISA-N
Compound name
(2S)-2-(1H-indol-3-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

217.11028 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 149.1
[M+Na]+ 240.099498 156.8
[M-H]- 216.103004 149.8
[M+NH4]+ 235.144103 167.7
[M+K]+ 256.073438 152.6
[M+H-H2O]+ 200.107540 142.9
[M+HCOO]- 262.108481 168.7
[M+CH3COO]- 276.124131 184.0
[M+Na-2H]- 238.084946 152.7
[M]+ 217.10973142 149.4
[M]- 217.11082858 149.4
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

patents stripe