CID 13157

N-propyl-n-nitrosourea

Structural Information

Molecular Formula

C₄H₉N₃O₂

SMILES

CCCN(C(=O)N)N=O

InChI

InChI=1S/C4H9N3O2/c1-2-3-7(6-9)4(5)8/h2-3H2,1H3,(H2,5,8)

InChIKey

YGGSSUISOYLCBF-UHFFFAOYSA-N

Compound name

1-nitroso-1-propylurea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 38
References: 130
Patents: 131.06947 Da
Monoisotopic Mass: 0.8
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]+	132.07675	124.9
[M+Na]+	154.05869	131.3
[M-H]-	130.06219	127.9
[M+NH4]+	149.10329	146.9
[M+K]+	170.03263	133.6
[M+H-H2O]+	114.06673	118.8
[M+HCOO]-	176.06767	153.6
[M+CH3COO]-	190.08332	183.6
[M+Na-2H]-	152.04414	131.1
[M]+	131.06892	125.8
[M]-	131.07002	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe