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]+ 389.25874 201.2
[M+Na]+ 411.24068 206.3
[M-H]- 387.24418 206.7
[M+NH4]+ 406.28528 209.4
[M+K]+ 427.21462 198.9
[M+H-H2O]+ 371.24872 188.6
[M+HCOO]- 433.24966 219.9
[M+CH3COO]- 447.26531 224.1
[M+Na-2H]- 409.22613 202.8
[M]+ 388.25091 204.8
[M]- 388.25201 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