CID 25222145

4-(1h-indol-6-yl)butanoic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
C1=CC(=CC2=C1C=CN2)CCCC(=O)O
InChI
InChI=1S/C12H13NO2/c14-12(15)3-1-2-9-4-5-10-6-7-13-11(10)8-9/h4-8,13H,1-3H2,(H,14,15)
InChIKey
ISGOESFUMOVVNU-UHFFFAOYSA-N
Compound name
4-(1H-indol-6-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

203.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.101916 143.9
[M+Na]+ 226.083858 152.4
[M-H]- 202.087364 144.7
[M+NH4]+ 221.128463 163.2
[M+K]+ 242.057798 148.0
[M+H-H2O]+ 186.091900 137.8
[M+HCOO]- 248.092841 164.9
[M+CH3COO]- 262.108491 180.1
[M+Na-2H]- 224.069306 149.3
[M]+ 203.09409142 144.6
[M]- 203.09518858 144.6
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