CID 40636

(1-acetoxypropyl)propylnitrosamine

Structural Information

Molecular Formula

C₈H₁₆N₂O₃

SMILES

CCCN(C(CC)OC(=O)C)N=O

InChI

InChI=1S/C8H16N2O3/c1-4-6-10(9-12)8(5-2)13-7(3)11/h8H,4-6H2,1-3H3

InChIKey

JATZSOMQDHRXML-UHFFFAOYSA-N

Compound name

1-[nitroso(propyl)amino]propyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 188.11609 Da
Monoisotopic Mass: 2.0
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]+	189.12337	142.4
[M+Na]+	211.10531	147.7
[M-H]-	187.10881	145.3
[M+NH4]+	206.14991	162.7
[M+K]+	227.07925	150.4
[M+H-H2O]+	171.11335	136.0
[M+HCOO]-	233.11429	168.7
[M+CH3COO]-	247.12994	194.3
[M+Na-2H]-	209.09076	146.1
[M]+	188.11554	147.5
[M]-	188.11664	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe