CID 3049573

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

Structural Information

Molecular Formula
C17H28N4O
SMILES
CCCCN(C1=C(C=CC=C1CC)CC)C(=O)NC(=NC)N
InChI
InChI=1S/C17H28N4O/c1-5-8-12-21(17(22)20-16(18)19-4)15-13(6-2)10-9-11-14(15)7-3/h9-11H,5-8,12H2,1-4H3,(H3,18,19,20,22)
InChIKey
LRBHPWJPECRAAE-UHFFFAOYSA-N
Compound name
1-butyl-1-(2,6-diethylphenyl)-3-(N'-methylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.22632 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.233596 179.4
[M+Na]+ 327.215538 182.7
[M-H]- 303.219044 184.7
[M+NH4]+ 322.260143 194.6
[M+K]+ 343.189478 181.4
[M+H-H2O]+ 287.223580 170.7
[M+HCOO]- 349.224521 205.3
[M+CH3COO]- 363.240171 222.6
[M+Na-2H]- 325.200986 179.2
[M]+ 304.22577142 180.5
[M]- 304.22686858 180.5
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

patents stripe