CID 4368433

371206-30-3

Structural Information

Molecular Formula
C17H17ClN4O4S
SMILES
CC(C(=O)OC)SC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H17ClN4O4S/c1-9(15(24)26-3)27-17-19-13-12(14(23)20-16(25)21(13)2)22(17)8-10-6-4-5-7-11(10)18/h4-7,9H,8H2,1-3H3,(H,20,23,25)
InChIKey
UMFSGRUODCJBKX-UHFFFAOYSA-N
Compound name
methyl 2-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.06592 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07320 193.3
[M+Na]+ 431.05514 207.9
[M+NH4]+ 426.09974 197.9
[M+K]+ 447.02908 202.0
[M-H]- 407.05864 193.6
[M+Na-2H]- 429.04059 197.2
[M]+ 408.06537 196.0
[M]- 408.06647 196.0
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.