CID 25232011

Chembl492075

Structural Information

Molecular Formula
C16H12N4O3S
SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)CSC3=NC4=NC=NC=C4N3
InChI
InChI=1S/C16H12N4O3S/c1-22-12-4-2-3-9-5-10(15(21)23-13(9)12)7-24-16-19-11-6-17-8-18-14(11)20-16/h2-6,8H,7H2,1H3,(H,17,18,19,20)
InChIKey
HNPWMTYTWSBKQY-UHFFFAOYSA-N
Compound name
8-methoxy-3-(7H-purin-8-ylsulfanylmethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.06302 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.07030 175.2
[M+Na]+ 363.05224 188.7
[M-H]- 339.05574 179.5
[M+NH4]+ 358.09684 186.2
[M+K]+ 379.02618 182.8
[M+H-H2O]+ 323.06028 166.6
[M+HCOO]- 385.06122 189.1
[M+CH3COO]- 399.07687 186.4
[M+Na-2H]- 361.03769 180.5
[M]+ 340.06247 182.9
[M]- 340.06357 182.9
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.