CID 12699

N-methyl-n-nitrosourea

Structural Information

Molecular Formula

C₂H₅N₃O₂

SMILES

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

InChI

InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)

InChIKey

ZRKWMRDKSOPRRS-UHFFFAOYSA-N

Compound name

1-methyl-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3578
References: 13457
Patents: 103.03818 Da
Monoisotopic Mass: 0.0
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]+	104.045456	115.6
[M+Na]+	126.027398	122.8
[M-H]-	102.030904	118.9
[M+NH4]+	121.072003	138.7
[M+K]+	142.001338	125.7
[M+H-H2O]+	86.035440	109.9
[M+HCOO]-	148.036381	144.9
[M+CH3COO]-	162.052031	177.5
[M+Na-2H]-	124.012846	122.8
[M]+	103.03763142	115.8
[M]-	103.03872858	115.8

Literature stripe

literature stripe

Patent stripe

patents stripe