CID 2755783

1-(2-cyanoethyl)-1-methylurea

Structural Information

Molecular Formula
C5H9N3O
SMILES
CN(CCC#N)C(=O)N
InChI
InChI=1S/C5H9N3O/c1-8(5(7)9)4-2-3-6/h2,4H2,1H3,(H2,7,9)
InChIKey
ALWVUKUHYRPCOB-UHFFFAOYSA-N
Compound name
1-(2-cyanoethyl)-1-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

127.07456 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.081836 127.4
[M+Na]+ 150.063778 135.1
[M-H]- 126.067284 129.0
[M+NH4]+ 145.108383 147.0
[M+K]+ 166.037718 136.4
[M+H-H2O]+ 110.071820 115.4
[M+HCOO]- 172.072761 149.0
[M+CH3COO]- 186.088411 191.7
[M+Na-2H]- 148.049226 131.9
[M]+ 127.07401142 121.9
[M]- 127.07510858 121.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe