CID 1949135

618427-76-2

Structural Information

Molecular Formula
C20H22ClN3O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C(=C3)C)Cl)OC)SC(=C2C)C
InChI
InChI=1S/C20H22ClN3O3S2/c1-6-24-19(26)17-11(3)12(4)29-18(17)23-20(24)28-9-16(25)22-14-7-10(2)13(21)8-15(14)27-5/h7-8H,6,9H2,1-5H3,(H,22,25)
InChIKey
INVAGDPXVLANDE-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0791 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.08638 202.2
[M+Na]+ 474.06832 214.7
[M-H]- 450.07182 208.8
[M+NH4]+ 469.11292 214.2
[M+K]+ 490.04226 206.7
[M+H-H2O]+ 434.07636 195.9
[M+HCOO]- 496.07730 209.6
[M+CH3COO]- 510.09295 232.7
[M+Na-2H]- 472.05377 198.9
[M]+ 451.07855 215.1
[M]- 451.07965 215.1
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.