CID 985878

332904-57-1

Structural Information

Molecular Formula
C17H18N4O4S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)OC)N(C(=O)NC3=O)C
InChI
InChI=1S/C17H18N4O4S/c1-10-4-6-11(7-5-10)8-21-13-14(20(2)16(24)19-15(13)23)18-17(21)26-9-12(22)25-3/h4-7H,8-9H2,1-3H3,(H,19,23,24)
InChIKey
PJUPMIYQZXSRPB-UHFFFAOYSA-N
Compound name
methyl 2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1049 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11218 186.7
[M+Na]+ 397.09412 199.4
[M-H]- 373.09762 189.9
[M+NH4]+ 392.13872 197.0
[M+K]+ 413.06806 192.9
[M+H-H2O]+ 357.10216 178.4
[M+HCOO]- 419.10310 200.5
[M+CH3COO]- 433.11875 214.0
[M+Na-2H]- 395.07957 186.0
[M]+ 374.10435 195.5
[M]- 374.10545 195.5
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.