CID 81139

3-(1h-indol-1-yl)propanoic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
C1=CC=C2C(=C1)C=CN2CCC(=O)O
InChI
InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)
InChIKey
OSWNOVFZARRSKM-UHFFFAOYSA-N
Compound name
3-indol-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

150
Patents

189.07898 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 138.8
[M+Na]+ 212.06820 148.2
[M-H]- 188.07170 141.2
[M+NH4]+ 207.11280 159.4
[M+K]+ 228.04214 144.9
[M+H-H2O]+ 172.07624 132.6
[M+HCOO]- 234.07718 161.6
[M+CH3COO]- 248.09283 179.7
[M+Na-2H]- 210.05365 145.2
[M]+ 189.07843 141.0
[M]- 189.07953 141.0
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