CID 14344952

1-methyl-3-(prop-2-yn-1-yl)urea

Structural Information

Molecular Formula
C5H8N2O
SMILES
CNC(=O)NCC#C
InChI
InChI=1S/C5H8N2O/c1-3-4-7-5(8)6-2/h1H,4H2,2H3,(H2,6,7,8)
InChIKey
QMWIAYLYKXMVPJ-UHFFFAOYSA-N
Compound name
1-methyl-3-prop-2-ynylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

112.06366 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.07094 124.0
[M+Na]+ 135.05288 132.3
[M-H]- 111.05638 123.8
[M+NH4]+ 130.09748 143.7
[M+K]+ 151.02682 131.7
[M+H-H2O]+ 95.060920 113.0
[M+HCOO]- 157.06186 143.6
[M+CH3COO]- 171.07751 181.7
[M+Na-2H]- 133.03833 129.7
[M]+ 112.06311 117.3
[M]- 112.06421 117.3
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