CID 3084983

Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-

Structural Information

Molecular Formula
C25H38N2O
SMILES
CCCCCCCCCOC1=CC=C(C=C1)C2=NC=C(C=N2)CCCCCC
InChI
InChI=1S/C25H38N2O/c1-3-5-7-9-10-11-13-19-28-24-17-15-23(16-18-24)25-26-20-22(21-27-25)14-12-8-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKey
WKHRWWOOFQQILG-UHFFFAOYSA-N
Compound name
5-hexyl-2-(4-nonoxyphenyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

76
Patents

382.2984 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.30568 201.6
[M+Na]+ 405.28762 205.1
[M-H]- 381.29112 203.4
[M+NH4]+ 400.33222 210.6
[M+K]+ 421.26156 198.6
[M+H-H2O]+ 365.29566 190.0
[M+HCOO]- 427.29660 219.6
[M+CH3COO]- 441.31225 224.2
[M+Na-2H]- 403.27307 202.2
[M]+ 382.29785 207.5
[M]- 382.29895 207.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe