CID 96326

1-benzyl-1-nitrosourea

Structural Information

Molecular Formula

C₈H₉N₃O₂

SMILES

C1=CC=C(C=C1)CN(C(=O)N)N=O

InChI

InChI=1S/C8H9N3O2/c9-8(12)11(10-13)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,12)

InChIKey

HBOGKXXMRLVGFX-UHFFFAOYSA-N

Compound name

1-benzyl-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 179.06947 Da
Monoisotopic Mass: 0.9
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]+	180.07675	137.1
[M+Na]+	202.05869	146.6
[M+NH4]+	197.10329	144.5
[M+K]+	218.03263	142.1
[M-H]-	178.06219	140.1
[M+Na-2H]-	200.04414	143.9
[M]+	179.06892	138.9
[M]-	179.07002	138.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.