CID 3684514

618427-73-9

Structural Information

Molecular Formula
C19H20BrN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3)C)Br)SC(=C2C)C
InChI
InChI=1S/C19H20BrN3O2S2/c1-5-23-18(25)16-11(3)12(4)27-17(16)22-19(23)26-9-15(24)21-14-7-6-10(2)8-13(14)20/h6-8H,5,9H2,1-4H3,(H,21,24)
InChIKey
CIOMZBFGVKGPBB-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-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

465.01804 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.02532 181.6
[M+Na]+ 488.00726 196.7
[M-H]- 464.01076 190.4
[M+NH4]+ 483.05186 196.4
[M+K]+ 503.98120 181.6
[M+H-H2O]+ 448.01530 181.1
[M+HCOO]- 510.01624 192.4
[M+CH3COO]- 524.03189 229.9
[M+Na-2H]- 485.99271 182.5
[M]+ 465.01749 208.4
[M]- 465.01859 208.4
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.