CID 12194

1,3-diethylurea

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3127
Patents

116.09496 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.10224 125.0
[M+Na]+ 139.08418 131.0
[M-H]- 115.08768 125.5
[M+NH4]+ 134.12878 147.1
[M+K]+ 155.05812 131.3
[M+H-H2O]+ 99.092220 119.8
[M+HCOO]- 161.09316 150.5
[M+CH3COO]- 175.10881 174.3
[M+Na-2H]- 137.06963 131.6
[M]+ 116.09441 124.1
[M]- 116.09551 124.1
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