CID 387542

Nsc681452

Structural Information

Molecular Formula
C14H16Cl2N2O
SMILES
C1C2CC3CC1CC(C2)(C3)OC4=CC(=NC(=N4)Cl)Cl
InChI
InChI=1S/C14H16Cl2N2O/c15-11-4-12(18-13(16)17-11)19-14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10H,1-3,5-7H2
InChIKey
PNHPNPKBSSATBM-UHFFFAOYSA-N
Compound name
4-(1-adamantyloxy)-2,6-dichloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.06396 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07124 163.1
[M+Na]+ 321.05318 168.8
[M-H]- 297.05668 158.7
[M+NH4]+ 316.09778 183.9
[M+K]+ 337.02712 163.4
[M+H-H2O]+ 281.06122 154.9
[M+HCOO]- 343.06216 160.2
[M+CH3COO]- 357.07781 170.8
[M+Na-2H]- 319.03863 173.0
[M]+ 298.06341 166.9
[M]- 298.06451 166.9
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.