CID 36985

5-(4-(pentyloxy)phenyl)-2-(4-pentylphenyl)pyrimidine

Structural Information

Molecular Formula
C26H32N2O
SMILES
CCCCCC1=CC=C(C=C1)C2=NC=C(C=N2)C3=CC=C(C=C3)OCCCCC
InChI
InChI=1S/C26H32N2O/c1-3-5-7-9-21-10-12-23(13-11-21)26-27-19-24(20-28-26)22-14-16-25(17-15-22)29-18-8-6-4-2/h10-17,19-20H,3-9,18H2,1-2H3
InChIKey
FYLPYTMMMJGOSL-UHFFFAOYSA-N
Compound name
5-(4-pentoxyphenyl)-2-(4-pentylphenyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

388.25146 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.258736 201.2
[M+Na]+ 411.240678 206.3
[M-H]- 387.244184 206.7
[M+NH4]+ 406.285283 209.4
[M+K]+ 427.214618 198.9
[M+H-H2O]+ 371.248720 188.6
[M+HCOO]- 433.249661 219.9
[M+CH3COO]- 447.265311 224.1
[M+Na-2H]- 409.226126 202.8
[M]+ 388.25091142 204.8
[M]- 388.25200858 204.8
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