CID 1964638

618427-61-5

Structural Information

Molecular Formula
C20H21N3O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)C(=O)OC)SC(=C2C)C
InChI
InChI=1S/C20H21N3O4S2/c1-5-23-18(25)16-11(2)12(3)29-17(16)22-20(23)28-10-15(24)21-14-8-6-13(7-9-14)19(26)27-4/h6-9H,5,10H2,1-4H3,(H,21,24)
InChIKey
XLFQPWPJXQGIGI-UHFFFAOYSA-N
Compound name
methyl 4-[[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.09735 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.10463 199.3
[M+Na]+ 454.08657 209.4
[M-H]- 430.09007 205.2
[M+NH4]+ 449.13117 210.4
[M+K]+ 470.06051 203.0
[M+H-H2O]+ 414.09461 191.9
[M+HCOO]- 476.09555 210.6
[M+CH3COO]- 490.11120 228.5
[M+Na-2H]- 452.07202 197.1
[M]+ 431.09680 209.5
[M]- 431.09790 209.5
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.