CID 1990075

578698-75-6

Structural Information

Molecular Formula
C17H16F2N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=C(C=CC=C3F)F)SC(=C2C)C
InChI
InChI=1S/C17H16F2N2OS2/c1-4-21-16(22)14-9(2)10(3)24-15(14)20-17(21)23-8-11-12(18)6-5-7-13(11)19/h5-7H,4,8H2,1-3H3
InChIKey
STGRNBYKZKSUMQ-UHFFFAOYSA-N
Compound name
2-[(2,6-difluorophenyl)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

366.0672 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07448 177.1
[M+Na]+ 389.05642 191.9
[M-H]- 365.05992 181.3
[M+NH4]+ 384.10102 192.3
[M+K]+ 405.03036 183.4
[M+H-H2O]+ 349.06446 168.8
[M+HCOO]- 411.06540 187.8
[M+CH3COO]- 425.08105 188.7
[M+Na-2H]- 387.04187 174.4
[M]+ 366.06665 184.3
[M]- 366.06775 184.3
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.