CID 171407

N,n'-dimethylnitrosourea

Structural Information

Molecular Formula

C₃H₇N₃O₂

SMILES

CN(C)C(=O)NN=O

InChI

InChI=1S/C3H7N3O2/c1-6(2)3(7)4-5-8/h1-2H3,(H,4,7,8)

InChIKey

VSMLKOBHLXAHFD-UHFFFAOYSA-N

Compound name

1,1-dimethyl-3-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 25
References: 162
Patents: 117.053825 Da
Monoisotopic Mass: -0.7
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]+	118.061101	120.2
[M+Na]+	140.043043	127.1
[M-H]-	116.046549	123.9
[M+NH4]+	135.087648	143.1
[M+K]+	156.016983	130.1
[M+H-H2O]+	100.051085	114.4
[M+HCOO]-	162.052026	149.9
[M+CH3COO]-	176.067676	180.5
[M+Na-2H]-	138.028491	128.0
[M]+	117.05327642	121.7
[M]-	117.05437358	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe