CID 69800

N-isobutyl-n-nitrosourea

Structural Information

Molecular Formula

C₅H₁₁N₃O₂

SMILES

CC(C)CN(C(=O)N)N=O

InChI

InChI=1S/C5H11N3O2/c1-4(2)3-8(7-10)5(6)9/h4H,3H2,1-2H3,(H2,6,9)

InChIKey

SRSYSQPJIQFKKN-UHFFFAOYSA-N

Compound name

1-(2-methylpropyl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 145.08513 Da
Monoisotopic Mass: 1.2
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]+	146.092406	130.4
[M+Na]+	168.074348	136.1
[M-H]-	144.077854	133.2
[M+NH4]+	163.118953	151.7
[M+K]+	184.048288	138.7
[M+H-H2O]+	128.082390	124.1
[M+HCOO]-	190.083331	157.7
[M+CH3COO]-	204.098981	187.6
[M+Na-2H]-	166.059796	134.6
[M]+	145.08458142	131.0
[M]-	145.08567858	131.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.