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 190.0
[M+Na]+ 431.05514 202.7
[M-H]- 407.05864 193.2
[M+NH4]+ 426.09974 199.7
[M+K]+ 447.02908 195.9
[M+H-H2O]+ 391.06318 182.3
[M+HCOO]- 453.06412 198.2
[M+CH3COO]- 467.07977 218.4
[M+Na-2H]- 429.04059 188.3
[M]+ 408.06537 200.2
[M]- 408.06647 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.