CID 5271948

125802-63-3

Structural Information

Molecular Formula
C18H13ClN6O2
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H13ClN6O2/c19-18-22-16(21-13-7-4-8-14(9-13)25(26)27)15-17(23-18)24(11-20-15)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,21,22,23)
InChIKey
VDMGOGGMLMSBJI-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-N-(3-nitrophenyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.07886 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.08614 184.5
[M+Na]+ 403.06808 193.0
[M-H]- 379.07158 190.5
[M+NH4]+ 398.11268 192.5
[M+K]+ 419.04202 181.4
[M+H-H2O]+ 363.07612 176.8
[M+HCOO]- 425.07706 201.9
[M+CH3COO]- 439.09271 212.9
[M+Na-2H]- 401.05353 193.3
[M]+ 380.07831 186.4
[M]- 380.07941 186.4
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.