CID 3052326

Urea, n-butyl-n-(2,6-dimethylphenyl)-n'-(imino(methylamino)methyl)-, butanedioate (1:1)

Structural Information

Molecular Formula
C15H24N4O
SMILES
CCCCN(C1=C(C=CC=C1C)C)C(=O)NC(=NC)N
InChI
InChI=1S/C15H24N4O/c1-5-6-10-19(15(20)18-14(16)17-4)13-11(2)8-7-9-12(13)3/h7-9H,5-6,10H2,1-4H3,(H3,16,17,18,20)
InChIKey
CSSIARQFBIJHEP-UHFFFAOYSA-N
Compound name
1-butyl-1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

276.195 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.202276 170.4
[M+Na]+ 299.184218 174.5
[M-H]- 275.187724 176.0
[M+NH4]+ 294.228823 186.7
[M+K]+ 315.158158 173.6
[M+H-H2O]+ 259.192260 162.0
[M+HCOO]- 321.193201 196.9
[M+CH3COO]- 335.208851 216.6
[M+Na-2H]- 297.169666 171.2
[M]+ 276.19445142 170.7
[M]- 276.19554858 170.7
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