CID 3352745

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

Structural Information

Molecular Formula
C25H17F6N3O2S
SMILES
C=CCOC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=CC(=C4)C(F)(F)F)N
InChI
InChI=1S/C25H17F6N3O2S/c1-2-10-36-16-8-6-13(7-9-16)18-12-17(25(29,30)31)19-20(32)21(37-23(19)34-18)22(35)33-15-5-3-4-14(11-15)24(26,27)28/h2-9,11-12H,1,10,32H2,(H,33,35)
InChIKey
RJXPKRNHHSGGLM-UHFFFAOYSA-N
Compound name
3-amino-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.09454 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.10182 222.9
[M+Na]+ 560.08376 232.9
[M-H]- 536.08726 225.0
[M+NH4]+ 555.12836 229.6
[M+K]+ 576.05770 223.7
[M+H-H2O]+ 520.09180 209.0
[M+HCOO]- 582.09274 231.9
[M+CH3COO]- 596.10839 248.5
[M+Na-2H]- 558.06921 221.0
[M]+ 537.09399 220.6
[M]- 537.09509 220.6
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.