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 207.2
[M+Na]+ 528.98037 220.9
[M-H]- 504.98387 216.0
[M+NH4]+ 524.02497 219.8
[M+K]+ 544.95431 206.5
[M+H-H2O]+ 488.98841 203.1
[M+HCOO]- 550.98935 219.0
[M+CH3COO]- 565.00500 218.0
[M+Na-2H]- 526.96582 207.2
[M]+ 505.99060 227.3
[M]- 505.99170 227.3
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.