CID 5011366

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

Structural Information

Molecular Formula
C22H13BrF4N2O2S
SMILES
COC1=C(C=C(C=C1)C(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=C(C=C4)Br)N)F
InChI
InChI=1S/C22H13BrF4N2O2S/c1-31-16-7-4-11(8-14(16)24)19(30)20-18(28)17-13(22(25,26)27)9-15(29-21(17)32-20)10-2-5-12(23)6-3-10/h2-9H,28H2,1H3
InChIKey
RUGNDXHANQQVTH-UHFFFAOYSA-N
Compound name
[3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-fluoro-4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.98175 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.98903 211.3
[M+Na]+ 546.97097 225.7
[M-H]- 522.97447 219.1
[M+NH4]+ 542.01557 223.4
[M+K]+ 562.94491 210.8
[M+H-H2O]+ 506.97901 206.4
[M+HCOO]- 568.97995 222.0
[M+CH3COO]- 582.99560 221.7
[M+Na-2H]- 544.95642 210.0
[M]+ 523.98120 230.7
[M]- 523.98230 230.7
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.