CID 446916

Mdl-29951

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₄

SMILES

C1=C(C=C(C2=C1NC(=C2CCC(=O)O)C(=O)O)Cl)Cl

InChI

InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

InChIKey

KNBSYZNKEAWABY-UHFFFAOYSA-N

Compound name

3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 23
References: 71
Patents: 300.99088 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.99816	158.4
[M+Na]+	323.98010	169.8
[M-H]-	299.98360	158.4
[M+NH4]+	319.02470	174.9
[M+K]+	339.95404	163.0
[M+H-H2O]+	283.98814	154.8
[M+HCOO]-	345.98908	167.9
[M+CH3COO]-	360.00473	194.2
[M+Na-2H]-	321.96555	159.3
[M]+	300.99033	163.2
[M]-	300.99143	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe