CID 96620

1,3-diethyl-1-nitrosourea

Structural Information

Molecular Formula
C5H11N3O2
SMILES
CCNC(=O)N(CC)N=O
InChI
InChI=1S/C5H11N3O2/c1-3-6-5(9)8(4-2)7-10/h3-4H2,1-2H3,(H,6,9)
InChIKey
DEWYOTJLJIGZHS-UHFFFAOYSA-N
Compound name
1,3-diethyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

145.08513 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.09241 129.6
[M+Na]+ 168.07435 135.6
[M-H]- 144.07785 132.9
[M+NH4]+ 163.11895 151.3
[M+K]+ 184.04829 138.0
[M+H-H2O]+ 128.08239 123.3
[M+HCOO]- 190.08333 158.6
[M+CH3COO]- 204.09898 186.6
[M+Na-2H]- 166.05980 136.2
[M]+ 145.08458 131.8
[M]- 145.08568 131.8
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