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 164.5
[M+Na]+ 267.12164 171.5
[M-H]- 243.12514 166.9
[M+NH4]+ 262.16624 179.0
[M+K]+ 283.09558 168.4
[M+H-H2O]+ 227.12968 150.9
[M+HCOO]- 289.13062 184.6
[M+CH3COO]- 303.14627 211.1
[M+Na-2H]- 265.10709 165.4
[M]+ 244.13187 156.5
[M]- 244.13297 156.5
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.