CID 3850674

[3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](4-methoxyphenyl)methanone

Structural Information

Molecular Formula
C22H14BrF3N2O2S
SMILES
COC1=CC=C(C=C1)C(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=C(C=C4)Br)N
InChI
InChI=1S/C22H14BrF3N2O2S/c1-30-14-8-4-12(5-9-14)19(29)20-18(27)17-15(22(24,25)26)10-16(28-21(17)31-20)11-2-6-13(23)7-3-11/h2-10H,27H2,1H3
InChIKey
WEVBHOHPMQUBLC-UHFFFAOYSA-N
Compound name
[3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.99115 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.99843 203.1
[M+Na]+ 528.98037 206.2
[M+NH4]+ 524.02497 205.2
[M+K]+ 544.95431 204.7
[M-H]- 504.98387 203.1
[M+Na-2H]- 526.96582 205.8
[M]+ 505.99060 202.8
[M]- 505.99170 202.8
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.