CID 467621

9-benzyl-2-chloro-6-(2-furyl)purine

Structural Information

Molecular Formula
C16H11ClN4O
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)C4=CC=CO4
InChI
InChI=1S/C16H11ClN4O/c17-16-19-13(12-7-4-8-22-12)14-15(20-16)21(10-18-14)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKey
OBFGIQXNDDQWEJ-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-6-(furan-2-yl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
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

literature stripe

Patent stripe

patents stripe