CID 3052318

Urea, n-(2,6-diethylphenyl)-n'-(4,5,6,7-tetrahydro-1h-1,3-diazepin-2-yl)-, monohydrochloride

Structural Information

Molecular Formula
C16H24N4O
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)NC2=NCCCCN2
InChI
InChI=1S/C16H24N4O/c1-3-12-8-7-9-13(4-2)14(12)19-16(21)20-15-17-10-5-6-11-18-15/h7-9H,3-6,10-11H2,1-2H3,(H3,17,18,19,20,21)
InChIKey
ZGKGMNKQRCHEKQ-UHFFFAOYSA-N
Compound name
1-(2,6-diethylphenyl)-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.195 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.20228 170.2
[M+Na]+ 311.18422 172.7
[M-H]- 287.18772 173.5
[M+NH4]+ 306.22882 181.1
[M+K]+ 327.15816 173.5
[M+H-H2O]+ 271.19226 160.4
[M+HCOO]- 333.19320 187.9
[M+CH3COO]- 347.20885 204.4
[M+Na-2H]- 309.16967 172.8
[M]+ 288.19445 162.8
[M]- 288.19555 162.8
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.