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]+ 113.070936 124.0
[M+Na]+ 135.052878 132.3
[M-H]- 111.056384 123.8
[M+NH4]+ 130.097483 143.7
[M+K]+ 151.026818 131.7
[M+H-H2O]+ 95.060920 113.0
[M+HCOO]- 157.061861 143.6
[M+CH3COO]- 171.077511 181.7
[M+Na-2H]- 133.038326 129.7
[M]+ 112.06311142 117.3
[M]- 112.06420858 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