CID 85767

14762-38-0

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₂

SMILES

CC(C(C1=CC=CC=C1)NCCN)[N+](=O)[O-]

InChI

InChI=1S/C11H17N3O2/c1-9(14(15)16)11(13-8-7-12)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,12H2,1H3

InChIKey

KHUHJMXIOOBDQH-UHFFFAOYSA-N

Compound name

N'-(2-nitro-1-phenylpropyl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 54
Patents: 223.13208 Da
Monoisotopic Mass: 0.6
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]+	224.13936	149.6
[M+Na]+	246.12130	159.2
[M+NH4]+	241.16590	156.8
[M+K]+	262.09524	156.8
[M-H]-	222.12480	153.2
[M+Na-2H]-	244.10675	154.8
[M]+	223.13153	151.6
[M]-	223.13263	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe