CID 672547

3-(carboxymethyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H9NO4
SMILES
C1=CC=C2C(=C1)C(=C(N2)C(=O)O)CC(=O)O
InChI
InChI=1S/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChIKey
CRMJDDJAUJZUDJ-UHFFFAOYSA-N
Compound name
3-(carboxymethyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

219.05316 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.060436 144.3
[M+Na]+ 242.042378 153.4
[M-H]- 218.045884 144.5
[M+NH4]+ 237.086983 162.2
[M+K]+ 258.016318 149.5
[M+H-H2O]+ 202.050420 138.8
[M+HCOO]- 264.051361 163.7
[M+CH3COO]- 278.067011 180.4
[M+Na-2H]- 240.027826 148.1
[M]+ 219.05261142 144.8
[M]- 219.05370858 144.8
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