CID 38097

N-nitrosopropoxur

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₄

SMILES

CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O

InChI

InChI=1S/C11H14N2O4/c1-8(2)16-9-6-4-5-7-10(9)17-11(14)13(3)12-15/h4-8H,1-3H3

InChIKey

LYVDQJOFFUOJJT-UHFFFAOYSA-N

Compound name

(2-propan-2-yloxyphenyl) N-methyl-N-nitrosocarbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 2
Patents: 238.09535 Da
Monoisotopic Mass: 1.8
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]+	239.102626	150.9
[M+Na]+	261.084568	157.1
[M-H]-	237.088074	157.4
[M+NH4]+	256.129173	169.1
[M+K]+	277.058508	159.0
[M+H-H2O]+	221.092610	143.4
[M+HCOO]-	283.093551	178.2
[M+CH3COO]-	297.109201	201.3
[M+Na-2H]-	259.070016	155.3
[M]+	238.09480142	156.5
[M]-	238.09589858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe