CID 8027292

Methyl 4,5-dichloro-1h-indole-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₇Cl₂NO₂

SMILES

COC(=O)C1=CC2=C(N1)C=CC(=C2Cl)Cl

InChI

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

InChIKey

FCGXUKBYUAWSIF-UHFFFAOYSA-N

Compound name

methyl 4,5-dichloro-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 242.98538 Da
Monoisotopic Mass: 3.5
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	146.2
[M+Na]+	265.974598	159.0
[M-H]-	241.978104	148.6
[M+NH4]+	261.019203	166.6
[M+K]+	281.948538	152.8
[M+H-H2O]+	225.982640	142.0
[M+HCOO]-	287.983581	159.6
[M+CH3COO]-	301.999231	186.8
[M+Na-2H]-	263.960046	150.5
[M]+	242.98483142	151.7
[M]-	242.98592858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe