CID 6486731

3-(1h-indol-3-yl)-4-methylpentanoic acid

Structural Information

Molecular Formula
C14H17NO2
SMILES
CC(C)C(CC(=O)O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C14H17NO2/c1-9(2)11(7-14(16)17)12-8-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)
InChIKey
FHQYOYXBMOXDKF-UHFFFAOYSA-N
Compound name
3-(1H-indol-3-yl)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

231.12593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 154.0
[M+Na]+ 254.11515 160.9
[M-H]- 230.11865 154.7
[M+NH4]+ 249.15975 172.0
[M+K]+ 270.08909 157.1
[M+H-H2O]+ 214.12319 147.8
[M+HCOO]- 276.12413 172.2
[M+CH3COO]- 290.13978 187.9
[M+Na-2H]- 252.10060 155.8
[M]+ 231.12538 154.1
[M]- 231.12648 154.1
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