CID 39589

1,1-diethyl-3-methyl-3-nitrosourea

Structural Information

Molecular Formula
C6H13N3O2
SMILES
CCN(CC)C(=O)N(C)N=O
InChI
InChI=1S/C6H13N3O2/c1-4-9(5-2)6(10)8(3)7-11/h4-5H2,1-3H3
InChIKey
IQUAIARLKRYQOY-UHFFFAOYSA-N
Compound name
1,1-diethyl-3-methyl-3-nitrosourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

6
Patents

159.10077 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.108046 134.4
[M+Na]+ 182.089988 140.2
[M-H]- 158.093494 139.1
[M+NH4]+ 177.134593 156.3
[M+K]+ 198.063928 143.8
[M+H-H2O]+ 142.098030 127.8
[M+HCOO]- 204.098971 163.6
[M+CH3COO]- 218.114621 193.2
[M+Na-2H]- 180.075436 139.8
[M]+ 159.10022142 138.3
[M]- 159.10131858 138.3
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