CID 3052519

Urea, n-(2,6-dimethylphenyl)-n'-(hexahydro-1,3-diazocin-2(1h)-ylidene)-, monohydrochloride

Structural Information

Molecular Formula
C15H22N4O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NC2=NCCCCCN2
InChI
InChI=1S/C15H22N4O/c1-11-7-6-8-12(2)13(11)18-15(20)19-14-16-9-4-3-5-10-17-14/h6-8H,3-5,9-10H2,1-2H3,(H3,16,17,18,19,20)
InChIKey
KYLCDWRJORXKBQ-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-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

274.17935 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.18663 157.6
[M+Na]+ 297.16857 161.3
[M-H]- 273.17207 158.9
[M+NH4]+ 292.21317 163.3
[M+K]+ 313.14251 160.5
[M+H-H2O]+ 257.17661 152.6
[M+HCOO]- 319.17755 165.9
[M+CH3COO]- 333.19320 229.7
[M+Na-2H]- 295.15402 157.6
[M]+ 274.17880 154.9
[M]- 274.17990 154.9
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.