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 182.0
[M+Na]+ 403.02382 195.5
[M-H]- 379.02732 184.1
[M+NH4]+ 398.06842 192.2
[M+K]+ 418.99776 187.7
[M+H-H2O]+ 363.03186 174.8
[M+HCOO]- 425.03280 190.4
[M+CH3COO]- 439.04845 192.2
[M+Na-2H]- 401.00927 181.7
[M]+ 380.03405 190.3
[M]- 380.03515 190.3
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.