CID 3113038

313479-83-3

Structural Information

Molecular Formula
C16H15ClN4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC=C)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H15ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-4-6-11(17)7-5-10/h3-7H,1,8-9H2,2H3,(H,19,22,23)
InChIKey
UVOIHYZRARHSQY-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.06042 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06770 182.1
[M+Na]+ 385.04964 196.8
[M-H]- 361.05314 185.1
[M+NH4]+ 380.09424 194.1
[M+K]+ 401.02358 187.4
[M+H-H2O]+ 345.05768 174.2
[M+HCOO]- 407.05862 192.2
[M+CH3COO]- 421.07427 193.0
[M+Na-2H]- 383.03509 181.9
[M]+ 362.05987 190.2
[M]- 362.06097 190.2
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.