CID 466480

Chembl278953

Structural Information

Molecular Formula
C16H11ClN4O
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)C4=CC=CO4
InChI
InChI=1S/C16H11ClN4O/c17-14-13-16(20-15(19-14)12-7-4-8-22-12)21(10-18-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKey
LFWXHDMRQNBHRO-UHFFFAOYSA-N
Compound name
9-benzyl-6-chloro-2-(furan-2-yl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.06213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06941 168.8
[M+Na]+ 333.05135 181.5
[M-H]- 309.05485 175.9
[M+NH4]+ 328.09595 182.0
[M+K]+ 349.02529 175.5
[M+H-H2O]+ 293.05939 158.3
[M+HCOO]- 355.06033 185.4
[M+CH3COO]- 369.07598 181.0
[M+Na-2H]- 331.03680 172.9
[M]+ 310.06158 174.8
[M]- 310.06268 174.8
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.