CID 12357127

5-(1h-indol-3-yl)pentanoic acid

Structural Information

Molecular Formula
C13H15NO2
SMILES
C1=CC=C2C(=C1)C(=CN2)CCCCC(=O)O
InChI
InChI=1S/C13H15NO2/c15-13(16)8-4-1-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,1,4-5,8H2,(H,15,16)
InChIKey
JYSVRMSRLUBSRO-UHFFFAOYSA-N
Compound name
5-(1H-indol-3-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

217.11028 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 148.6
[M+Na]+ 240.099498 156.6
[M-H]- 216.103004 149.2
[M+NH4]+ 235.144103 167.3
[M+K]+ 256.073438 151.9
[M+H-H2O]+ 200.107540 142.3
[M+HCOO]- 262.108481 169.2
[M+CH3COO]- 276.124131 183.1
[M+Na-2H]- 238.084946 153.4
[M]+ 217.10973142 149.6
[M]- 217.11082858 149.6
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