CID 21868716

Ethyl 6-chloro-5-methyl-1h-indole-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₂ClNO₂

SMILES

CCOC(=O)C1=CC2=C(N1)C=C(C(=C2)C)Cl

InChI

InChI=1S/C12H12ClNO2/c1-3-16-12(15)11-5-8-4-7(2)9(13)6-10(8)14-11/h4-6,14H,3H2,1-2H3

InChIKey

AZCVVCNSVHLVQA-UHFFFAOYSA-N

Compound name

ethyl 6-chloro-5-methyl-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 237.05565 Da
Monoisotopic Mass: 4.2
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]+	238.062926	149.6
[M+Na]+	260.044868	161.3
[M-H]-	236.048374	152.4
[M+NH4]+	255.089473	169.9
[M+K]+	276.018808	155.9
[M+H-H2O]+	220.052910	144.5
[M+HCOO]-	282.053851	167.5
[M+CH3COO]-	296.069501	188.1
[M+Na-2H]-	258.030316	153.6
[M]+	237.05510142	154.9
[M]-	237.05619858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe