CID 41574

Arprinocid

Structural Information

Molecular Formula
C12H9ClFN5
SMILES
C1=CC(=C(C(=C1)Cl)CN2C=NC3=C(N=CN=C32)N)F
InChI
InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)
InChIKey
NAPNOSFRRMHNBJ-UHFFFAOYSA-N
Compound name
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

53
References

416
Patents

277.05304 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06032 158.7
[M+Na]+ 300.04226 172.2
[M-H]- 276.04576 160.4
[M+NH4]+ 295.08686 173.0
[M+K]+ 316.01620 164.6
[M+H-H2O]+ 260.05030 148.2
[M+HCOO]- 322.05124 174.9
[M+CH3COO]- 336.06689 170.6
[M+Na-2H]- 298.02771 164.4
[M]+ 277.05249 161.0
[M]- 277.05359 161.0
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