CID 20515773

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

112.06366 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.070936 124.3
[M+Na]+ 135.052878 132.6
[M-H]- 111.056384 124.9
[M+NH4]+ 130.097483 144.2
[M+K]+ 151.026818 132.9
[M+H-H2O]+ 95.060920 113.1
[M+HCOO]- 157.061861 143.8
[M+CH3COO]- 171.077511 184.8
[M+Na-2H]- 133.038326 128.3
[M]+ 112.06311142 117.9
[M]- 112.06420858 117.9
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