CID 385280

Nsc676391

Structural Information

Molecular Formula
C12H18ClN3O4
SMILES
COC1(CC(C1)(CO)COC2=CC(=NC(=N2)N)Cl)OC
InChI
InChI=1S/C12H18ClN3O4/c1-18-12(19-2)4-11(5-12,6-17)7-20-9-3-8(13)15-10(14)16-9/h3,17H,4-7H2,1-2H3,(H2,14,15,16)
InChIKey
ZSVOIYQMRPGVFE-UHFFFAOYSA-N
Compound name
[1-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]-3,3-dimethoxycyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.09857 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10585 162.3
[M+Na]+ 326.08779 170.0
[M-H]- 302.09129 164.7
[M+NH4]+ 321.13239 172.1
[M+K]+ 342.06173 170.0
[M+H-H2O]+ 286.09583 151.3
[M+HCOO]- 348.09677 176.7
[M+CH3COO]- 362.11242 203.2
[M+Na-2H]- 324.07324 167.5
[M]+ 303.09802 175.7
[M]- 303.09912 175.7
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.