CID 155675061

1-(2,6-difluorobenzyl)-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno(2,3-d)pyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C25H17F2N5O5S
SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C25H17F2N5O5S/c1-13-21-23(33)31(19-10-11-20(37-2)29-28-19)25(34)30(12-16-17(26)4-3-5-18(16)27)24(21)38-22(13)14-6-8-15(9-7-14)32(35)36/h3-11H,12H2,1-2H3
InChIKey
SZBKFPABSYRBOX-UHFFFAOYSA-N
Compound name
1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.09186 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.09914 227.2
[M+Na]+ 560.08108 238.3
[M-H]- 536.08458 235.6
[M+NH4]+ 555.12568 229.1
[M+K]+ 576.05502 225.4
[M+H-H2O]+ 520.08912 217.3
[M+HCOO]- 582.09006 240.4
[M+CH3COO]- 596.10571 241.6
[M+Na-2H]- 558.06653 227.8
[M]+ 537.09131 231.6
[M]- 537.09241 231.6
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.