CID 133796

Acetoxymethylphenylnitrosamine

Structural Information

Molecular Formula

C₉H₁₀N₂O₃

SMILES

CC(=O)OCN(C1=CC=CC=C1)N=O

InChI

InChI=1S/C9H10N2O3/c1-8(12)14-7-11(10-13)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

CSCFSVBKSFKSMX-UHFFFAOYSA-N

Compound name

(N-nitrosoanilino)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 194.06914 Da
Monoisotopic Mass: 1.7
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]+	195.076416	138.8
[M+Na]+	217.058358	145.2
[M-H]-	193.061864	145.2
[M+NH4]+	212.102963	158.5
[M+K]+	233.032298	146.4
[M+H-H2O]+	177.066400	131.4
[M+HCOO]-	239.067341	167.5
[M+CH3COO]-	253.082991	191.7
[M+Na-2H]-	215.043806	146.1
[M]+	194.06859142	142.5
[M]-	194.06968858	142.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.