CID 3120076

332897-28-6

Structural Information

Molecular Formula
C18H20N4O4S
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2SC(C)C(=O)OC)N(C(=O)NC3=O)C
InChI
InChI=1S/C18H20N4O4S/c1-10-6-5-7-12(8-10)9-22-13-14(21(3)17(25)20-15(13)23)19-18(22)27-11(2)16(24)26-4/h5-8,11H,9H2,1-4H3,(H,20,23,25)
InChIKey
WIGOUEZWMAHERB-UHFFFAOYSA-N
Compound name
methyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1205 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12778 192.0
[M+Na]+ 411.10972 205.5
[M+NH4]+ 406.15432 196.1
[M+K]+ 427.08366 200.3
[M-H]- 387.11322 192.1
[M+Na-2H]- 409.09517 195.5
[M]+ 388.11995 194.2
[M]- 388.12105 194.2
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.