CID 23385

6-nitrogramine

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂

SMILES

CN(C)CC1=CNC2=C1C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3

InChIKey

PMTRDROSYRMMAD-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 110
Patents: 219.10077 Da
Monoisotopic Mass: 1.7
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]+	220.10805	145.0
[M+Na]+	242.08999	152.9
[M-H]-	218.09349	149.0
[M+NH4]+	237.13459	164.0
[M+K]+	258.06393	146.4
[M+H-H2O]+	202.09803	142.8
[M+HCOO]-	264.09897	170.8
[M+CH3COO]-	278.11462	186.2
[M+Na-2H]-	240.07544	153.1
[M]+	219.10022	145.2
[M]-	219.10132	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe