CID 12238611

Dtxsid30884693

Structural Information

Molecular Formula
C23H34N2O
SMILES
CCCCCCCOC1=CC=C(C=C1)C2=NC=C(C=N2)CCCCCC
InChI
InChI=1S/C23H34N2O/c1-3-5-7-9-11-17-26-22-15-13-21(14-16-22)23-24-18-20(19-25-23)12-10-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3
InChIKey
AEEUYSFCGITNNH-UHFFFAOYSA-N
Compound name
2-(4-heptoxyphenyl)-5-hexylpyrimidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

104
Patents

354.26712 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.274396 192.8
[M+Na]+ 377.256338 197.2
[M-H]- 353.259844 195.0
[M+NH4]+ 372.300943 203.0
[M+K]+ 393.230278 191.2
[M+H-H2O]+ 337.264380 181.7
[M+HCOO]- 399.265321 211.5
[M+CH3COO]- 413.280971 218.3
[M+Na-2H]- 375.241786 194.5
[M]+ 354.26657142 198.0
[M]- 354.26766858 198.0
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

patents stripe