CID 11521694

2-[2-(6-chloropurin-9-yl)ethylidene]propane-1,3-diol

Structural Information

Molecular Formula
C10H11ClN4O2
SMILES
C1=NC2=C(C(=N1)Cl)N=CN2CC=C(CO)CO
InChI
InChI=1S/C10H11ClN4O2/c11-9-8-10(13-5-12-9)15(6-14-8)2-1-7(3-16)4-17/h1,5-6,16-17H,2-4H2
InChIKey
RSYAEWQODDGJRA-UHFFFAOYSA-N
Compound name
2-[2-(6-chloropurin-9-yl)ethylidene]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.05705 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06433 153.3
[M+Na]+ 277.04627 164.2
[M-H]- 253.04977 150.3
[M+NH4]+ 272.09087 167.5
[M+K]+ 293.02021 158.2
[M+H-H2O]+ 237.05431 145.3
[M+HCOO]- 299.05525 166.1
[M+CH3COO]- 313.07090 187.1
[M+Na-2H]- 275.03172 158.3
[M]+ 254.05650 156.8
[M]- 254.05760 156.8
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.