CID 12472

1,1-diethylurea

Structural Information

Molecular Formula
C5H12N2O
SMILES
CCN(CC)C(=O)N
InChI
InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
InChIKey
TUMNHQRORINJKE-UHFFFAOYSA-N
Compound name
1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

6970
Patents

116.09496 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.10224 125.2
[M+Na]+ 139.08418 131.4
[M-H]- 115.08768 126.6
[M+NH4]+ 134.12878 147.6
[M+K]+ 155.05812 132.7
[M+H-H2O]+ 99.092220 119.9
[M+HCOO]- 161.09316 150.6
[M+CH3COO]- 175.10881 177.8
[M+Na-2H]- 137.06963 130.0
[M]+ 116.09441 124.6
[M]- 116.09551 124.6
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