CID 979461

361173-40-2

Structural Information

Molecular Formula
C17H18N4O4S
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2SCC(=O)OC)N(C(=O)NC3=O)C
InChI
InChI=1S/C17H18N4O4S/c1-10-5-4-6-11(7-10)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
ODRNEVBISGCNMM-UHFFFAOYSA-N
Compound name
methyl 2-[3-methyl-7-[(3-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 188.7
[M+Na]+ 397.09412 202.8
[M+NH4]+ 392.13872 193.1
[M+K]+ 413.06806 197.0
[M-H]- 373.09762 189.0
[M+Na-2H]- 395.07957 192.7
[M]+ 374.10435 191.1
[M]- 374.10545 191.1
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.