CID 3013327

Chembl37626

Structural Information

Molecular Formula
C10H11N5OS
SMILES
C\1[C@@H](/C1=C\N2C=NC3=C2NC(=NC3=S)N)CO
InChI
InChI=1S/C10H11N5OS/c11-10-13-8-7(9(17)14-10)12-4-15(8)2-5-1-6(5)3-16/h2,4,6,16H,1,3H2,(H3,11,13,14,17)/b5-2-/t6-/m1/s1
InChIKey
YEZFMPNXDNOUST-HYIMLASBSA-N
Compound name
2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

249.06844 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07572 159.0
[M+Na]+ 272.05766 173.2
[M-H]- 248.06116 160.4
[M+NH4]+ 267.10226 168.7
[M+K]+ 288.03160 163.3
[M+H-H2O]+ 232.06570 152.2
[M+HCOO]- 294.06664 173.7
[M+CH3COO]- 308.08229 169.7
[M+Na-2H]- 270.04311 160.4
[M]+ 249.06789 161.8
[M]- 249.06899 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

patents stripe