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

0
Patents

304.22632 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.23360 179.4
[M+Na]+ 327.21554 182.7
[M-H]- 303.21904 184.7
[M+NH4]+ 322.26014 194.6
[M+K]+ 343.18948 181.4
[M+H-H2O]+ 287.22358 170.7
[M+HCOO]- 349.22452 205.3
[M+CH3COO]- 363.24017 222.6
[M+Na-2H]- 325.20099 179.2
[M]+ 304.22577 180.5
[M]- 304.22687 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