CID 3052320

Urea, n-(2,6-diethylphenyl)-n'-(1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl)-, monohydrochloride

Structural Information

Molecular Formula
C17H26N4O
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)NC2=NCCCCCN2
InChI
InChI=1S/C17H26N4O/c1-3-13-9-8-10-14(4-2)15(13)20-17(22)21-16-18-11-6-5-7-12-19-16/h8-10H,3-7,11-12H2,1-2H3,(H3,18,19,20,21,22)
InChIKey
BMCPSONZGFAIGF-UHFFFAOYSA-N
Compound name
1-(2,6-diethylphenyl)-3-(1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.21066 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.21794 161.9
[M+Na]+ 325.19988 165.2
[M-H]- 301.20338 163.0
[M+NH4]+ 320.24448 167.1
[M+K]+ 341.17382 164.2
[M+H-H2O]+ 285.20792 156.8
[M+HCOO]- 347.20886 169.9
[M+CH3COO]- 361.22451 232.3
[M+Na-2H]- 323.18533 161.4
[M]+ 302.21011 159.5
[M]- 302.21121 159.5
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.