CID 12237441

58664-93-0

Structural Information

Molecular Formula
C12H11NO4
SMILES
CN1C2=CC=CC=C2C(=C1C(=O)O)CC(=O)O
InChI
InChI=1S/C12H11NO4/c1-13-9-5-3-2-4-7(9)8(6-10(14)15)11(13)12(16)17/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKey
JOKUEFCTYPOURQ-UHFFFAOYSA-N
Compound name
3-(carboxymethyl)-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

233.0688 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.076076 148.0
[M+Na]+ 256.058018 158.0
[M-H]- 232.061524 149.8
[M+NH4]+ 251.102623 166.4
[M+K]+ 272.031958 154.8
[M+H-H2O]+ 216.066060 142.4
[M+HCOO]- 278.067001 168.5
[M+CH3COO]- 292.082651 187.0
[M+Na-2H]- 254.043466 151.0
[M]+ 233.06825142 151.1
[M]- 233.06934858 151.1
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