CID 230631

9-benzyl-6-chloro-9h-purine

Structural Information

Molecular Formula
C12H9ClN4
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=CN=C3Cl
InChI
InChI=1S/C12H9ClN4/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKey
NKEFCVAMNJICJZ-UHFFFAOYSA-N
Compound name
9-benzyl-6-chloropurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

45
Patents

244.05157 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05885 151.2
[M+Na]+ 267.04079 163.6
[M-H]- 243.04429 153.8
[M+NH4]+ 262.08539 166.8
[M+K]+ 283.01473 157.0
[M+H-H2O]+ 227.04883 141.2
[M+HCOO]- 289.04977 167.8
[M+CH3COO]- 303.06542 163.7
[M+Na-2H]- 265.02624 159.2
[M]+ 244.05102 155.1
[M]- 244.05212 155.1
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.