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

17
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

literature stripe

Patent stripe

patents stripe