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]+ 409.073196 190.0
[M+Na]+ 431.055138 202.7
[M-H]- 407.058644 193.2
[M+NH4]+ 426.099743 199.7
[M+K]+ 447.029078 195.9
[M+H-H2O]+ 391.063180 182.3
[M+HCOO]- 453.064121 198.2
[M+CH3COO]- 467.079771 218.4
[M+Na-2H]- 429.040586 188.3
[M]+ 408.06537142 200.2
[M]- 408.06646858 200.2
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.