CID 135429700

N-[6-amino-3-[(4-fluorophenyl)methyl]purin-8-yl]pyridine-2-carboxamide

Structural Information

Molecular Formula
C18H14FN7O
SMILES
C1=CC=NC(=C1)C(=O)NC2=NC3=C(N2)C(=N)N=CN3CC4=CC=C(C=C4)F
InChI
InChI=1S/C18H14FN7O/c19-12-6-4-11(5-7-12)9-26-10-22-15(20)14-16(26)24-18(23-14)25-17(27)13-3-1-2-8-21-13/h1-8,10,20H,9H2,(H2,23,24,25,27)
InChIKey
BIALZPLHCMWTKL-UHFFFAOYSA-N
Compound name
N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.1244 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13168 182.3
[M+Na]+ 386.11362 192.4
[M-H]- 362.11712 185.6
[M+NH4]+ 381.15822 189.3
[M+K]+ 402.08756 183.4
[M+H-H2O]+ 346.12166 169.8
[M+HCOO]- 408.12260 200.8
[M+CH3COO]- 422.13825 191.1
[M+Na-2H]- 384.09907 188.5
[M]+ 363.12385 180.7
[M]- 363.12495 180.7
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

No patent data available for this compound.