CID 474675

[(2r,4s)-4-(2-amino-6-chloro-purin-9-yl)-1,3-dithiolan-2-yl]methanol

Structural Information

Molecular Formula
C9H10ClN5OS2
SMILES
C1[C@H](S[C@@H](S1)CO)N2C=NC3=C2N=C(N=C3Cl)N
InChI
InChI=1S/C9H10ClN5OS2/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H2,11,13,14)/t4-,5+/m0/s1
InChIKey
CKYMMZXDKFCGJD-CRCLSJGQSA-N
Compound name
[(2R,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dithiolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.00153 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.00881 159.5
[M+Na]+ 325.99075 172.7
[M-H]- 301.99425 162.0
[M+NH4]+ 321.03535 175.5
[M+K]+ 341.96469 166.3
[M+H-H2O]+ 285.99879 154.4
[M+HCOO]- 347.99973 165.1
[M+CH3COO]- 362.01538 170.9
[M+Na-2H]- 323.97620 157.9
[M]+ 303.00098 163.2
[M]- 303.00208 163.2
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.