CID 135422

1-(2-bromoethyl)-1-nitrosourea

Structural Information

Molecular Formula

C₃H₆BrN₃O₂

SMILES

C(CBr)N(C(=O)N)N=O

InChI

InChI=1S/C3H6BrN3O2/c4-1-2-7(6-9)3(5)8/h1-2H2,(H2,5,8)

InChIKey

MHVNFDDSDACNJV-UHFFFAOYSA-N

Compound name

1-(2-bromoethyl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 194.96434 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]+	195.97162	128.9
[M+Na]+	217.95356	138.6
[M-H]-	193.95706	134.0
[M+NH4]+	212.99816	151.3
[M+K]+	233.92750	130.3
[M+H-H2O]+	177.96160	126.7
[M+HCOO]-	239.96254	154.6
[M+CH3COO]-	253.97819	190.6
[M+Na-2H]-	215.93901	136.3
[M]+	194.96379	147.3
[M]-	194.96489	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.