CID 3859942

618383-53-2

Structural Information

Molecular Formula
C21H11BrF4N2OS
SMILES
C1=CC(=CC=C1C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)C4=CC=C(C=C4)F)N)Br
InChI
InChI=1S/C21H11BrF4N2OS/c22-12-5-1-10(2-6-12)15-9-14(21(24,25)26)16-17(27)19(30-20(16)28-15)18(29)11-3-7-13(23)8-4-11/h1-9H,27H2
InChIKey
BUPCZIANYFXOAS-UHFFFAOYSA-N
Compound name
[3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.97116 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.97844 203.7
[M+Na]+ 516.96038 218.3
[M-H]- 492.96388 211.4
[M+NH4]+ 512.00498 216.9
[M+K]+ 532.93432 202.8
[M+H-H2O]+ 476.96842 199.1
[M+HCOO]- 538.96936 214.7
[M+CH3COO]- 552.98501 214.6
[M+Na-2H]- 514.94583 203.3
[M]+ 493.97061 221.3
[M]- 493.97171 221.3
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.