CID 826450

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

Structural Information

Molecular Formula
C12H11NO3
SMILES
C1=CC=C2C(=C1)C(=CN2CCC(=O)O)C=O
InChI
InChI=1S/C12H11NO3/c14-8-9-7-13(6-5-12(15)16)11-4-2-1-3-10(9)11/h1-4,7-8H,5-6H2,(H,15,16)
InChIKey
JTZOWGOXFQNPPO-UHFFFAOYSA-N
Compound name
3-(3-formylindol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

217.0739 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 145.0
[M+Na]+ 240.06312 155.0
[M-H]- 216.06662 147.6
[M+NH4]+ 235.10772 164.6
[M+K]+ 256.03706 151.4
[M+H-H2O]+ 200.07116 138.8
[M+HCOO]- 262.07210 167.9
[M+CH3COO]- 276.08775 185.1
[M+Na-2H]- 238.04857 150.2
[M]+ 217.07335 148.6
[M]- 217.07445 148.6
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