CID 62350856

Schembl20767574

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

C1COCCC1CNC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C12H16N2O3/c15-14(16)12-4-2-1-3-11(12)13-9-10-5-7-17-8-6-10/h1-4,10,13H,5-9H2

InChIKey

JPLOVOQLPCSLHI-UHFFFAOYSA-N

Compound name

2-nitro-N-(oxan-4-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 236.11609 Da
Monoisotopic Mass: 2.8
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]+	237.12337	151.5
[M+Na]+	259.10531	154.4
[M-H]-	235.10881	157.7
[M+NH4]+	254.14991	166.0
[M+K]+	275.07925	149.2
[M+H-H2O]+	219.11335	148.2
[M+HCOO]-	281.11429	173.6
[M+CH3COO]-	295.12994	186.6
[M+Na-2H]-	257.09076	159.2
[M]+	236.11554	146.2
[M]-	236.11664	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe