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

13
Patents

362.0548 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.062076 177.0
[M+Na]+ 385.044018 187.2
[M-H]- 361.047524 176.9
[M+NH4]+ 380.088623 191.7
[M+K]+ 401.017958 183.4
[M+H-H2O]+ 345.052060 168.4
[M+HCOO]- 407.053001 190.2
[M+CH3COO]- 421.068651 213.6
[M+Na-2H]- 383.029466 175.9
[M]+ 362.05425142 181.4
[M]- 362.05534858 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