CID 118059

Brn 0803086

Structural Information

Molecular Formula
C17H26N2O
SMILES
CCCCN1CCCN=C1C(C2=CC=CC=C2)OCC
InChI
InChI=1S/C17H26N2O/c1-3-5-13-19-14-9-12-18-17(19)16(20-4-2)15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3
InChIKey
ZTUBKTSYJXSXFD-UHFFFAOYSA-N
Compound name
1-butyl-2-[ethoxy(phenyl)methyl]-5,6-dihydro-4H-pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.2045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.211776 168.9
[M+Na]+ 297.193718 172.6
[M-H]- 273.197224 171.2
[M+NH4]+ 292.238323 181.8
[M+K]+ 313.167658 169.0
[M+H-H2O]+ 257.201760 158.9
[M+HCOO]- 319.202701 185.8
[M+CH3COO]- 333.218351 201.0
[M+Na-2H]- 295.179166 171.4
[M]+ 274.20395142 168.2
[M]- 274.20504858 168.2
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.