CID 82746

1-amyl-1-nitrosourea

Structural Information

Molecular Formula

C₆H₁₃N₃O₂

SMILES

CCCCCN(C(=O)N)N=O

InChI

InChI=1S/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)

InChIKey

YYTNAQDGJQPZFU-UHFFFAOYSA-N

Compound name

1-nitroso-1-pentylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 159.10077 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]+	160.108046	134.2
[M+Na]+	182.089988	139.7
[M-H]-	158.093494	136.7
[M+NH4]+	177.134593	155.0
[M+K]+	198.063928	141.5
[M+H-H2O]+	142.098030	127.7
[M+HCOO]-	204.098971	162.2
[M+CH3COO]-	218.114621	189.7
[M+Na-2H]-	180.075436	139.3
[M]+	159.10022142	135.8
[M]-	159.10131858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe