CID 706608

Oprea1_164507

Structural Information

Molecular Formula
C14H12N4O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=S)N2)CC(=O)C3=CC=CC=C3
InChI
InChI=1S/C14H12N4O3S/c1-17-11-10(12(20)16-13(17)21)18(14(22)15-11)7-9(19)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,22)(H,16,20,21)
InChIKey
CMJTZINTNMPINW-UHFFFAOYSA-N
Compound name
3-methyl-7-phenacyl-8-sulfanylidene-9H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06302 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07030 170.5
[M+Na]+ 339.05224 183.9
[M-H]- 315.05574 172.5
[M+NH4]+ 334.09684 182.3
[M+K]+ 355.02618 175.9
[M+H-H2O]+ 299.06028 163.0
[M+HCOO]- 361.06122 183.9
[M+CH3COO]- 375.07687 181.4
[M+Na-2H]- 337.03769 171.3
[M]+ 316.06247 174.2
[M]- 316.06357 174.2
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.