CID 1050359

313380-55-1

Structural Information

Molecular Formula
C16H15ClN4O3S
SMILES
CC(=O)CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H15ClN4O3S/c1-9(22)8-25-16-18-13-12(14(23)19-15(24)20(13)2)21(16)7-10-3-5-11(17)6-4-10/h3-6H,7-8H2,1-2H3,(H,19,23,24)
InChIKey
HHPXZOYBRXOSRX-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-3-methyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.05533 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06261 184.0
[M+Na]+ 401.04455 197.9
[M-H]- 377.04805 187.2
[M+NH4]+ 396.08915 195.1
[M+K]+ 417.01849 189.8
[M+H-H2O]+ 361.05259 176.3
[M+HCOO]- 423.05353 193.3
[M+CH3COO]- 437.06918 194.6
[M+Na-2H]- 399.03000 183.2
[M]+ 378.05478 193.0
[M]- 378.05588 193.0
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.