CID 13703976

Nitrocyclobutane

Structural Information

Molecular Formula

SMILES

C1CC(C1)[N+](=O)[O-]

InChI

InChI=1S/C4H7NO2/c6-5(7)4-2-1-3-4/h4H,1-3H2

InChIKey

IPVBXZMWDWJWHR-UHFFFAOYSA-N

Compound name

nitrocyclobutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1074
Patents: 101.047676 Da
Monoisotopic Mass: 0.9
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]+	102.05495	112.8
[M+Na]+	124.03689	118.1
[M-H]-	100.04040	116.5
[M+NH4]+	119.08150	128.6
[M+K]+	140.01083	117.9
[M+H-H2O]+	84.044936	107.4
[M+HCOO]-	146.04588	136.8
[M+CH3COO]-	160.06153	164.5
[M+Na-2H]-	122.02234	121.4
[M]+	101.04713	118.1
[M]-	101.04822	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe