CID 1989685

577962-42-6

Structural Information

Molecular Formula
C17H17BrN2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=C(C=C3)Br)SC(=C2C)C
InChI
InChI=1S/C17H17BrN2OS2/c1-4-20-16(21)14-10(2)11(3)23-15(14)19-17(20)22-9-12-5-7-13(18)8-6-12/h5-8H,4,9H2,1-3H3
InChIKey
KTANXIOXRYKUFC-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.99658 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.00386 167.3
[M+Na]+ 430.98580 184.5
[M-H]- 406.98930 176.6
[M+NH4]+ 426.03040 185.0
[M+K]+ 446.95974 169.7
[M+H-H2O]+ 390.99384 167.9
[M+HCOO]- 452.99478 179.0
[M+CH3COO]- 467.01043 182.0
[M+Na-2H]- 428.97125 169.4
[M]+ 407.99603 194.1
[M]- 407.99713 194.1
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.