CID 3693393

618427-72-8

Structural Information

Molecular Formula
C16H21N3O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NCC(=O)OCC)SC(=C2C)C
InChI
InChI=1S/C16H21N3O4S2/c1-5-19-15(22)13-9(3)10(4)25-14(13)18-16(19)24-8-11(20)17-7-12(21)23-6-2/h5-8H2,1-4H3,(H,17,20)
InChIKey
NRDASRJESYTZPU-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.09735 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10463 185.9
[M+Na]+ 406.08657 195.5
[M-H]- 382.09007 188.3
[M+NH4]+ 401.13117 199.1
[M+K]+ 422.06051 190.2
[M+H-H2O]+ 366.09461 179.3
[M+HCOO]- 428.09555 196.9
[M+CH3COO]- 442.11120 219.6
[M+Na-2H]- 404.07202 183.6
[M]+ 383.09680 196.7
[M]- 383.09790 196.7
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.