CID 981845

2-((7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)thio)acetic acid

Structural Information

Molecular Formula
C15H13ClN4O4S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)O)CC3=CC=CC=C3Cl
InChI
InChI=1S/C15H13ClN4O4S/c1-19-12-11(13(23)18-14(19)24)20(15(17-12)25-7-10(21)22)6-8-4-2-3-5-9(8)16/h2-5H,6-7H2,1H3,(H,21,22)(H,18,23,24)
InChIKey
GOEFGYLEWIDGOO-UHFFFAOYSA-N
Compound name
2-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.0346 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04188 185.8
[M+Na]+ 403.02382 200.6
[M+NH4]+ 398.06842 190.4
[M+K]+ 418.99776 194.5
[M-H]- 379.02732 185.8
[M+Na-2H]- 401.00927 189.8
[M]+ 380.03405 188.4
[M]- 380.03515 188.4
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

No patent data available for this compound.