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

1
Patents

244.13242 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.139696 164.5
[M+Na]+ 267.121638 171.5
[M-H]- 243.125144 166.9
[M+NH4]+ 262.166243 179.0
[M+K]+ 283.095578 168.4
[M+H-H2O]+ 227.129680 150.9
[M+HCOO]- 289.130621 184.6
[M+CH3COO]- 303.146271 211.1
[M+Na-2H]- 265.107086 165.4
[M]+ 244.13187142 156.5
[M]- 244.13296858 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.