CID 4404358

618074-82-1

Structural Information

Molecular Formula
C23H16BrF3N2O2S
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)C4=CC(=C(C=C4)OC)Br)N
InChI
InChI=1S/C23H16BrF3N2O2S/c1-11-3-5-12(6-4-11)16-10-14(23(25,26)27)18-19(28)21(32-22(18)29-16)20(30)13-7-8-17(31-2)15(24)9-13/h3-10H,28H2,1-2H3
InChIKey
VSXACLVPGGHDKS-UHFFFAOYSA-N
Compound name
[3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-bromo-4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.0068 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.01408 208.2
[M+Na]+ 542.99602 211.4
[M+NH4]+ 538.04062 210.2
[M+K]+ 558.96996 209.8
[M-H]- 518.99952 208.3
[M+Na-2H]- 540.98147 210.5
[M]+ 520.00625 208.0
[M]- 520.00735 208.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.