CID 134691750

2093393-05-4

Structural Information

Molecular Formula
C17H16N4O5S
SMILES
CN1C2=C(N=C1S(=O)(=O)C)N(C(=O)N(C2=O)C)CC#CC3=CC(=CC=C3)O
InChI
InChI=1S/C17H16N4O5S/c1-19-13-14(18-16(19)27(3,25)26)21(17(24)20(2)15(13)23)9-5-7-11-6-4-8-12(22)10-11/h4,6,8,10,22H,9H2,1-3H3
InChIKey
ZTQLCNOQWGSELY-UHFFFAOYSA-N
Compound name
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

23
Patents

388.08414 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09142 197.5
[M+Na]+ 411.07336 212.0
[M-H]- 387.07686 198.0
[M+NH4]+ 406.11796 205.3
[M+K]+ 427.04730 205.1
[M+H-H2O]+ 371.08140 183.0
[M+HCOO]- 433.08234 204.9
[M+CH3COO]- 447.09799 219.0
[M+Na-2H]- 409.05881 195.9
[M]+ 388.08359 199.2
[M]- 388.08469 199.2
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.