CID 72455

Arprinocid-n-oxide

Structural Information

Molecular Formula
C12H9ClFN5O
SMILES
C1=CC(=C(C(=C1)Cl)CN2C=NC3=C2N=CN(C3=N)O)F
InChI
InChI=1S/C12H9ClFN5O/c13-8-2-1-3-9(14)7(8)4-18-5-16-10-11(15)19(20)6-17-12(10)18/h1-3,5-6,15,20H,4H2
InChIKey
PUVNMSNIOJELAB-UHFFFAOYSA-N
Compound name
9-[(2-chloro-6-fluorophenyl)methyl]-1-hydroxypurin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

293.04797 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05525 161.9
[M+Na]+ 316.03719 175.9
[M-H]- 292.04069 163.3
[M+NH4]+ 311.08179 175.3
[M+K]+ 332.01113 167.8
[M+H-H2O]+ 276.04523 152.0
[M+HCOO]- 338.04617 177.5
[M+CH3COO]- 352.06182 173.6
[M+Na-2H]- 314.02264 167.4
[M]+ 293.04742 164.5
[M]- 293.04852 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe