CID 3050649

Urea, n-(2,6-dimethylphenyl)-n'-(imino(2-propynylamino)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C13H16N4O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NC(=NCC#C)N
InChI
InChI=1S/C13H16N4O/c1-4-8-15-12(14)17-13(18)16-11-9(2)6-5-7-10(11)3/h1,5-7H,8H2,2-3H3,(H4,14,15,16,17,18)
InChIKey
PTUMTIAAXHLKCU-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-3-(N'-prop-2-ynylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.13242 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.13970 163.2
[M+Na]+ 267.12164 171.2
[M+NH4]+ 262.16624 165.8
[M+K]+ 283.09558 162.9
[M-H]- 243.12514 157.9
[M+Na-2H]- 265.10709 164.4
[M]+ 244.13187 161.5
[M]- 244.13297 161.5
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

No patent data available for this compound.