CID 6320411

9h-purine-9-propanol, 2-amino-6-chloro-g-[(2-hydroxyethyl)thio]-, (gr)-

Structural Information

Molecular Formula
C10H14ClN5O2S
SMILES
C1=NC2=C(N1[C@@H](CCO)SCCO)N=C(N=C2Cl)N
InChI
InChI=1S/C10H14ClN5O2S/c11-8-7-9(15-10(12)14-8)16(5-13-7)6(1-2-17)19-4-3-18/h5-6,17-18H,1-4H2,(H2,12,14,15)/t6-/m1/s1
InChIKey
IWHKLTKOHZDEAU-ZCFIWIBFSA-N
Compound name
(3R)-3-(2-amino-6-chloropurin-9-yl)-3-(2-hydroxyethylsulfanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.05566 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.06294 161.9
[M+Na]+ 326.04488 172.7
[M-H]- 302.04838 159.3
[M+NH4]+ 321.08948 174.7
[M+K]+ 342.01882 166.5
[M+H-H2O]+ 286.05292 155.2
[M+HCOO]- 348.05386 170.2
[M+CH3COO]- 362.06951 197.9
[M+Na-2H]- 324.03033 163.4
[M]+ 303.05511 167.3
[M]- 303.05621 167.3
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

No patent data available for this compound.