CID 5184403

Ethyl 3-amino-6-(4-butoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

Structural Information

Molecular Formula
C21H21F3N2O3S
SMILES
CCCCOC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)OCC)N
InChI
InChI=1S/C21H21F3N2O3S/c1-3-5-10-29-13-8-6-12(7-9-13)15-11-14(21(22,23)24)16-17(25)18(20(27)28-4-2)30-19(16)26-15/h6-9,11H,3-5,10,25H2,1-2H3
InChIKey
UFANLBVCQZZGAU-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-butoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

438.1225 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.12978 202.1
[M+Na]+ 461.11172 211.6
[M-H]- 437.11522 204.8
[M+NH4]+ 456.15632 213.7
[M+K]+ 477.08566 205.3
[M+H-H2O]+ 421.11976 191.6
[M+HCOO]- 483.12070 215.0
[M+CH3COO]- 497.13635 229.7
[M+Na-2H]- 459.09717 200.0
[M]+ 438.12195 206.9
[M]- 438.12305 206.9
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

patents stripe