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]+ 303.217936 161.9
[M+Na]+ 325.199878 165.2
[M-H]- 301.203384 163.0
[M+NH4]+ 320.244483 167.1
[M+K]+ 341.173818 164.2
[M+H-H2O]+ 285.207920 156.8
[M+HCOO]- 347.208861 169.9
[M+CH3COO]- 361.224511 232.3
[M+Na-2H]- 323.185326 161.4
[M]+ 302.21011142 159.5
[M]- 302.21120858 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.