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

98
Patents

354.26712 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.27440 192.8
[M+Na]+ 377.25634 197.2
[M-H]- 353.25984 195.0
[M+NH4]+ 372.30094 203.0
[M+K]+ 393.23028 191.2
[M+H-H2O]+ 337.26438 181.7
[M+HCOO]- 399.26532 211.5
[M+CH3COO]- 413.28097 218.3
[M+Na-2H]- 375.24179 194.5
[M]+ 354.26657 198.0
[M]- 354.26767 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