CID 24768549

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

Structural Information

Molecular Formula
C14H17NO2
SMILES
CCCC[C@@H](C1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1
InChIKey
RCBHCHBXRBYJGU-NSHDSACASA-N
Compound name
(2S)-2-(1H-indol-3-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.12593 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 153.8
[M+Na]+ 254.11515 161.0
[M-H]- 230.11865 154.3
[M+NH4]+ 249.15975 171.9
[M+K]+ 270.08909 156.6
[M+H-H2O]+ 214.12319 147.4
[M+HCOO]- 276.12413 173.0
[M+CH3COO]- 290.13978 187.0
[M+Na-2H]- 252.10060 156.8
[M]+ 231.12538 154.5
[M]- 231.12648 154.5
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