CID 3284448

3-amino-6-(4-butoxyphenyl)-n-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

Structural Information

Molecular Formula
C25H21F4N3O2S
SMILES
CCCCOC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=C(C=C4)F)N
InChI
InChI=1S/C25H21F4N3O2S/c1-2-3-12-34-17-10-4-14(5-11-17)19-13-18(25(27,28)29)20-21(30)22(35-24(20)32-19)23(33)31-16-8-6-15(26)7-9-16/h4-11,13H,2-3,12,30H2,1H3,(H,31,33)
InChIKey
XOWGMDMIORVCMJ-UHFFFAOYSA-N
Compound name
3-amino-6-(4-butoxyphenyl)-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.12906 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.13634 217.2
[M+Na]+ 526.11828 226.5
[M-H]- 502.12178 221.7
[M+NH4]+ 521.16288 225.4
[M+K]+ 542.09222 218.0
[M+H-H2O]+ 486.12632 204.5
[M+HCOO]- 548.12726 229.8
[M+CH3COO]- 562.14291 244.2
[M+Na-2H]- 524.10373 215.1
[M]+ 503.12851 218.4
[M]- 503.12961 218.4
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.