CID 387537

Nsc681447

Structural Information

Molecular Formula
C26H35ClN2O2
SMILES
C1C2CC3CC1CC(C2)(C3)COC4=CC(=NC(=N4)OCC56CC7CC(C5)CC(C7)C6)Cl
InChI
InChI=1S/C26H35ClN2O2/c27-22-7-23(30-14-25-8-16-1-17(9-25)3-18(2-16)10-25)29-24(28-22)31-15-26-11-19-4-20(12-26)6-21(5-19)13-26/h7,16-21H,1-6,8-15H2
InChIKey
SQKLNOOYAICDEK-UHFFFAOYSA-N
Compound name
2,4-bis(1-adamantylmethoxy)-6-chloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2387 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24598 184.0
[M+Na]+ 465.22792 177.1
[M-H]- 441.23142 173.2
[M+NH4]+ 460.27252 199.7
[M+K]+ 481.20186 170.9
[M+H-H2O]+ 425.23596 164.5
[M+HCOO]- 487.23690 167.3
[M+CH3COO]- 501.25255 182.5
[M+Na-2H]- 463.21337 190.1
[M]+ 442.23815 183.0
[M]- 442.23925 183.0
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

No patent data available for this compound.