CID 15453466

7-methyl-5-nitro-1h-indole

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CC1=CC(=CC2=C1NC=C2)[N+](=O)[O-]

InChI

InChI=1S/C9H8N2O2/c1-6-4-8(11(12)13)5-7-2-3-10-9(6)7/h2-5,10H,1H3

InChIKey

BGLMRHYPBSQOTA-UHFFFAOYSA-N

Compound name

7-methyl-5-nitro-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 176.05858 Da
Monoisotopic Mass: 2.2
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]+	177.06586	132.0
[M+Na]+	199.04780	146.3
[M+NH4]+	194.09240	140.9
[M+K]+	215.02174	144.3
[M-H]-	175.05130	135.1
[M+Na-2H]-	197.03325	138.6
[M]+	176.05803	134.8
[M]-	176.05913	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe