CID 25232010

Chembl455484

Structural Information

Molecular Formula
C15H10N4O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=NC=NC=C4N3
InChI
InChI=1S/C15H10N4O2S/c20-14-10(5-9-3-1-2-4-12(9)21-14)7-22-15-18-11-6-16-8-17-13(11)19-15/h1-6,8H,7H2,(H,16,17,18,19)
InChIKey
GUISOCDRQYSDTC-UHFFFAOYSA-N
Compound name
3-(7H-purin-8-ylsulfanylmethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.05246 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05974 166.7
[M+Na]+ 333.04168 180.2
[M-H]- 309.04518 170.8
[M+NH4]+ 328.08628 178.8
[M+K]+ 349.01562 173.8
[M+H-H2O]+ 293.04972 158.3
[M+HCOO]- 355.05066 180.8
[M+CH3COO]- 369.06631 178.3
[M+Na-2H]- 331.02713 173.1
[M]+ 310.05191 172.3
[M]- 310.05301 172.3
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.