CID 2781926

175277-75-5

Structural Information

Molecular Formula
C14H13F3N2O4S
SMILES
CCOC(=O)C1=C(N=C2C(=C1)C(=C(S2)C(=O)OCC)N)C(F)(F)F
InChI
InChI=1S/C14H13F3N2O4S/c1-3-22-12(20)7-5-6-8(18)9(13(21)23-4-2)24-11(6)19-10(7)14(15,16)17/h5H,3-4,18H2,1-2H3
InChIKey
YVHYPZIKTPMTKQ-UHFFFAOYSA-N
Compound name
diethyl 3-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

362.0548 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06208 177.0
[M+Na]+ 385.04402 187.2
[M-H]- 361.04752 176.9
[M+NH4]+ 380.08862 191.7
[M+K]+ 401.01796 183.4
[M+H-H2O]+ 345.05206 168.4
[M+HCOO]- 407.05300 190.2
[M+CH3COO]- 421.06865 213.6
[M+Na-2H]- 383.02947 175.9
[M]+ 362.05425 181.4
[M]- 362.05535 181.4
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

patents stripe