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

2
Annotation Hits: 1
References: 853
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]+	165.06586	130.5
[M+Na]+	187.04780	137.8
[M-H]-	163.05130	132.6
[M+NH4]+	182.09240	151.1
[M+K]+	203.02174	131.0
[M+H-H2O]+	147.05584	129.3
[M+HCOO]-	209.05678	153.0
[M+CH3COO]-	223.07243	168.4
[M+Na-2H]-	185.03325	139.1
[M]+	164.05803	126.0
[M]-	164.05913	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe