CID 44098

N-nitrosocarbofuran

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄

SMILES

CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)N=O)C

InChI

InChI=1S/C12H14N2O4/c1-12(2)7-8-5-4-6-9(10(8)18-12)17-11(15)14(3)13-16/h4-6H,7H2,1-3H3

InChIKey

MLORMOQFXPJRKA-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-nitrosocarbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 0
Patents: 250.09535 Da
Monoisotopic Mass: 2.3
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]+	251.102626	152.0
[M+Na]+	273.084568	160.3
[M-H]-	249.088074	160.4
[M+NH4]+	268.129173	173.6
[M+K]+	289.058508	162.0
[M+H-H2O]+	233.092610	146.3
[M+HCOO]-	295.093551	178.1
[M+CH3COO]-	309.109201	202.0
[M+Na-2H]-	271.070016	158.8
[M]+	250.09480142	158.1
[M]-	250.09589858	158.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.