CID 13362

1-butyl-1-nitrosourea

Structural Information

Molecular Formula
C5H11N3O2
SMILES
CCCCN(C(=O)N)N=O
InChI
InChI=1S/C5H11N3O2/c1-2-3-4-8(7-10)5(6)9/h2-4H2,1H3,(H2,6,9)
InChIKey
LSWOCDLIYSKTRX-UHFFFAOYSA-N
Compound name
1-butyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

53
References

36
Patents

145.08513 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.09241 129.6
[M+Na]+ 168.07435 135.5
[M-H]- 144.07785 132.3
[M+NH4]+ 163.11895 151.0
[M+K]+ 184.04829 137.6
[M+H-H2O]+ 128.08239 123.2
[M+HCOO]- 190.08333 157.9
[M+CH3COO]- 204.09898 186.7
[M+Na-2H]- 166.05980 135.2
[M]+ 145.08458 130.8
[M]- 145.08568 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe