CID 981747

313479-86-6

Structural Information

Molecular Formula
C15H14ClN5O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)N)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H14ClN5O3S/c1-20-12-11(13(23)19-14(20)24)21(15(18-12)25-7-10(17)22)6-8-2-4-9(16)5-3-8/h2-5H,6-7H2,1H3,(H2,17,22)(H,19,23,24)
InChIKey
XFANYARNVNTMIQ-UHFFFAOYSA-N
Compound name
2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.0506 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.05788 184.0
[M+Na]+ 402.03982 197.4
[M-H]- 378.04332 186.8
[M+NH4]+ 397.08442 194.4
[M+K]+ 418.01376 189.2
[M+H-H2O]+ 362.04786 176.4
[M+HCOO]- 424.04880 194.0
[M+CH3COO]- 438.06445 194.2
[M+Na-2H]- 400.02527 183.7
[M]+ 379.05005 191.2
[M]- 379.05115 191.2
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.