CID 3011679

Chembl223308

Structural Information

Molecular Formula
C10H13N5O2S
SMILES
CC(CN1C=NC2=C1NC(=NC2=S)N)OC(=O)C
InChI
InChI=1S/C10H13N5O2S/c1-5(17-6(2)16)3-15-4-12-7-8(15)13-10(11)14-9(7)18/h4-5H,3H2,1-2H3,(H3,11,13,14,18)
InChIKey
WLWWDGNKSSUPET-UHFFFAOYSA-N
Compound name
1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

267.079 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08628 158.3
[M+Na]+ 290.06822 169.4
[M-H]- 266.07172 157.3
[M+NH4]+ 285.11282 172.3
[M+K]+ 306.04216 164.6
[M+H-H2O]+ 250.07626 151.1
[M+HCOO]- 312.07720 172.0
[M+CH3COO]- 326.09285 195.4
[M+Na-2H]- 288.05367 159.3
[M]+ 267.07845 161.8
[M]- 267.07955 161.8
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.