CID 3064498

Brn 5558417

Structural Information

Molecular Formula
C9H13N5OS
SMILES
CN1C=NC2=C1C(=NC(=N2)SC)NCCO
InChI
InChI=1S/C9H13N5OS/c1-14-5-11-8-6(14)7(10-3-4-15)12-9(13-8)16-2/h5,15H,3-4H2,1-2H3,(H,10,12,13)
InChIKey
NJBHDAQJSMGJKA-UHFFFAOYSA-N
Compound name
2-[(7-methyl-2-methylsulfanylpurin-6-yl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.08408 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.09136 150.4
[M+Na]+ 262.07330 162.3
[M-H]- 238.07680 149.8
[M+NH4]+ 257.11790 166.2
[M+K]+ 278.04724 157.6
[M+H-H2O]+ 222.08134 143.0
[M+HCOO]- 284.08228 166.6
[M+CH3COO]- 298.09793 162.5
[M+Na-2H]- 260.05875 154.7
[M]+ 239.08353 155.7
[M]- 239.08463 155.7
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.