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

11
Patents

127.07456 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.08184 127.4
[M+Na]+ 150.06378 135.1
[M-H]- 126.06728 129.0
[M+NH4]+ 145.10838 147.0
[M+K]+ 166.03772 136.4
[M+H-H2O]+ 110.07182 115.4
[M+HCOO]- 172.07276 149.0
[M+CH3COO]- 186.08841 191.7
[M+Na-2H]- 148.04923 131.9
[M]+ 127.07401 121.9
[M]- 127.07511 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