CID 387543

Nsc681453

Structural Information

Molecular Formula
C14H16Cl2N2O
SMILES
C1C2CC3CC1CC(C2)C3OC4=CC(=NC(=N4)Cl)Cl
InChI
InChI=1S/C14H16Cl2N2O/c15-11-6-12(18-14(16)17-11)19-13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13H,1-5H2
InChIKey
PATBRHMGNOWNMR-UHFFFAOYSA-N
Compound name
4-(2-adamantyloxy)-2,6-dichloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.06396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07124 163.8
[M+Na]+ 321.05318 169.1
[M-H]- 297.05668 159.3
[M+NH4]+ 316.09778 182.9
[M+K]+ 337.02712 164.0
[M+H-H2O]+ 281.06122 156.4
[M+HCOO]- 343.06216 160.8
[M+CH3COO]- 357.07781 171.4
[M+Na-2H]- 319.03863 172.2
[M]+ 298.06341 167.7
[M]- 298.06451 167.7
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.