CID 29757

6-nitroindoline

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

C1CNC2=C1C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2

InChIKey

LTNYDSMDSLOMSM-UHFFFAOYSA-N

Compound name

6-nitro-2,3-dihydro-1H-indole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 903
Patents: 164.05858 Da
Monoisotopic Mass: 1.9
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]+	165.065856	130.5
[M+Na]+	187.047798	137.8
[M-H]-	163.051304	132.6
[M+NH4]+	182.092403	151.1
[M+K]+	203.021738	131.0
[M+H-H2O]+	147.055840	129.3
[M+HCOO]-	209.056781	153.0
[M+CH3COO]-	223.072431	168.4
[M+Na-2H]-	185.033246	139.1
[M]+	164.05803142	126.0
[M]-	164.05912858	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe