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

42
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

literature stripe

Patent stripe

patents stripe