CID 4088661

2-(2-(octyloxy)phenyl)-1,4,5,6-tetrahydropyrimidin-3-ium bromide

Structural Information

Molecular Formula
C18H28N2O
SMILES
CCCCCCCCOC1=CC=CC=C1C2=NCCCN2
InChI
InChI=1S/C18H28N2O/c1-2-3-4-5-6-9-15-21-17-12-8-7-11-16(17)18-19-13-10-14-20-18/h7-8,11-12H,2-6,9-10,13-15H2,1H3,(H,19,20)
InChIKey
CBXKQQGNDASEGA-UHFFFAOYSA-N
Compound name
2-(2-octoxyphenyl)-1,4,5,6-tetrahydropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.22015 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.22743 173.2
[M+Na]+ 311.20937 176.4
[M-H]- 287.21287 173.8
[M+NH4]+ 306.25397 184.9
[M+K]+ 327.18331 171.1
[M+H-H2O]+ 271.21741 163.2
[M+HCOO]- 333.21835 189.3
[M+CH3COO]- 347.23400 200.5
[M+Na-2H]- 309.19482 175.9
[M]+ 288.21960 171.6
[M]- 288.22070 171.6
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.