CID 108941

60434-13-1

Structural Information

Molecular Formula

C₉H₆ClNO₂

SMILES

CN1C2=C(C=C(C=C2)Cl)C(=O)C1=O

InChI

InChI=1S/C9H6ClNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3

InChIKey

NJOPQQPDPYWFFA-UHFFFAOYSA-N

Compound name

5-chloro-1-methylindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 46
Patents: 195.00871 Da
Monoisotopic Mass: 1.2
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]+	196.015986	136.0
[M+Na]+	217.997928	148.8
[M-H]-	194.001434	140.2
[M+NH4]+	213.042533	158.7
[M+K]+	233.971868	144.3
[M+H-H2O]+	178.005970	131.4
[M+HCOO]-	240.006911	154.6
[M+CH3COO]-	254.022561	182.5
[M+Na-2H]-	215.983376	140.6
[M]+	195.00816142	139.5
[M]-	195.00925858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe