CID 1230377

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

Structural Information

Molecular Formula
C18H15F3N2O3S
SMILES
CCOC(=O)C1=C(C2=C(S1)N=C(C=C2C(F)(F)F)C3=CC=C(C=C3)OC)N
InChI
InChI=1S/C18H15F3N2O3S/c1-3-26-17(24)15-14(22)13-11(18(19,20)21)8-12(23-16(13)27-15)9-4-6-10(25-2)7-5-9/h4-8H,3,22H2,1-2H3
InChIKey
LGNBTVFAKSIGIZ-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.07556 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08284 188.6
[M+Na]+ 419.06478 199.7
[M-H]- 395.06828 192.0
[M+NH4]+ 414.10938 202.0
[M+K]+ 435.03872 194.0
[M+H-H2O]+ 379.07282 178.8
[M+HCOO]- 441.07376 202.6
[M+CH3COO]- 455.08941 221.0
[M+Na-2H]- 417.05023 188.0
[M]+ 396.07501 192.6
[M]- 396.07611 192.6
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.