CID 102544074

3,6-dichloro-1-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₇Cl₂NO₂

SMILES

CN1C2=C(C=CC(=C2)Cl)C(=C1C(=O)O)Cl

InChI

InChI=1S/C10H7Cl2NO2/c1-13-7-4-5(11)2-3-6(7)8(12)9(13)10(14)15/h2-4H,1H3,(H,14,15)

InChIKey

YSUPLOUZDIDDBE-UHFFFAOYSA-N

Compound name

3,6-dichloro-1-methylindole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.98538 Da
Monoisotopic Mass: 3.1
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]+	243.992656	145.6
[M+Na]+	265.974598	159.2
[M-H]-	241.978104	148.3
[M+NH4]+	261.019203	166.2
[M+K]+	281.948538	153.1
[M+H-H2O]+	225.982640	141.7
[M+HCOO]-	287.983581	158.9
[M+CH3COO]-	301.999231	188.7
[M+Na-2H]-	263.960046	149.2
[M]+	242.98483142	151.6
[M]-	242.98592858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe