CID 1891833

618427-63-7

Structural Information

Molecular Formula
C22H28N4O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)N(CC)CC)SC(=C2C)C
InChI
InChI=1S/C22H28N4O2S2/c1-6-25(7-2)17-11-9-16(10-12-17)23-18(27)13-29-22-24-20-19(14(4)15(5)30-20)21(28)26(22)8-3/h9-12H,6-8,13H2,1-5H3,(H,23,27)
InChIKey
CSUJLUUXAYZMHA-UHFFFAOYSA-N
Compound name
N-[4-(diethylamino)phenyl]-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

444.16537 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17265 205.2
[M+Na]+ 467.15459 214.3
[M-H]- 443.15809 211.9
[M+NH4]+ 462.19919 216.4
[M+K]+ 483.12853 207.4
[M+H-H2O]+ 427.16263 196.8
[M+HCOO]- 489.16357 217.6
[M+CH3COO]- 503.17922 238.5
[M+Na-2H]- 465.14004 202.8
[M]+ 444.16482 215.1
[M]- 444.16592 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.