CID 96033

2-cyanoethylurea

Structural Information

Molecular Formula
C4H7N3O
SMILES
C(CNC(=O)N)C#N
InChI
InChI=1S/C4H7N3O/c5-2-1-3-7-4(6)8/h1,3H2,(H3,6,7,8)
InChIKey
KXLLKSHFFVQKTQ-UHFFFAOYSA-N
Compound name
2-cyanoethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

59
Patents

113.058914 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.066190 123.1
[M+Na]+ 136.048132 131.0
[M-H]- 112.051638 123.5
[M+NH4]+ 131.092737 142.6
[M+K]+ 152.022072 131.4
[M+H-H2O]+ 96.056174 111.4
[M+HCOO]- 158.057115 144.5
[M+CH3COO]- 172.072765 185.8
[M+Na-2H]- 134.033580 128.8
[M]+ 113.05836542 116.1
[M]- 113.05946258 116.1
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