CID 103707

52963-63-0

Structural Information

Molecular Formula
C18H28N2O
SMILES
CCCCN1CC(CN=C1C(C2=CC=CC=C2)OCC)C
InChI
InChI=1S/C18H28N2O/c1-4-6-12-20-14-15(3)13-19-18(20)17(21-5-2)16-10-8-7-9-11-16/h7-11,15,17H,4-6,12-14H2,1-3H3
InChIKey
QPFCPBGIHZXRES-UHFFFAOYSA-N
Compound name
1-butyl-2-[ethoxy(phenyl)methyl]-5-methyl-5,6-dihydro-4H-pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.22015 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.227426 173.3
[M+Na]+ 311.209368 177.7
[M-H]- 287.212874 175.9
[M+NH4]+ 306.253973 186.1
[M+K]+ 327.183308 173.8
[M+H-H2O]+ 271.217410 163.5
[M+HCOO]- 333.218351 190.0
[M+CH3COO]- 347.234001 205.1
[M+Na-2H]- 309.194816 174.6
[M]+ 288.21960142 173.5
[M]- 288.22069858 173.5
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.