CID 3010186

115204-60-9

Structural Information

Molecular Formula
C14H13ClN6O2
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H13ClN6O2/c1-19(2)12-11-13(18-14(15)17-12)20(8-16-11)7-9-3-5-10(6-4-9)21(22)23/h3-6,8H,7H2,1-2H3
InChIKey
KMCXGHJRSCTQDC-UHFFFAOYSA-N
Compound name
2-chloro-N,N-dimethyl-9-[(4-nitrophenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.07886 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08614 172.8
[M+Na]+ 355.06808 182.5
[M-H]- 331.07158 177.5
[M+NH4]+ 350.11268 184.3
[M+K]+ 371.04202 173.5
[M+H-H2O]+ 315.07612 166.9
[M+HCOO]- 377.07706 191.2
[M+CH3COO]- 391.09271 208.2
[M+Na-2H]- 353.05353 180.7
[M]+ 332.07831 177.1
[M]- 332.07941 177.1
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.