CID 286591

9-(3-chloropropyl)-9h-purin-6-amine

Structural Information

Molecular Formula
C8H10ClN5
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCCCl)N
InChI
InChI=1S/C8H10ClN5/c9-2-1-3-14-5-13-6-7(10)11-4-12-8(6)14/h4-5H,1-3H2,(H2,10,11,12)
InChIKey
KOHPHILWKWZSJR-UHFFFAOYSA-N
Compound name
9-(3-chloropropyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

211.06247 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.06975 142.9
[M+Na]+ 234.05169 154.9
[M-H]- 210.05519 142.2
[M+NH4]+ 229.09629 159.9
[M+K]+ 250.02563 149.7
[M+H-H2O]+ 194.05973 134.4
[M+HCOO]- 256.06067 160.2
[M+CH3COO]- 270.07632 155.5
[M+Na-2H]- 232.03714 150.5
[M]+ 211.06192 146.3
[M]- 211.06302 146.3
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

patents stripe