CID 2775426

Methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

Structural Information

Molecular Formula
C10H6F3NO3S
SMILES
COC(=O)C1=C2C(=CS1)C(=O)C=C(N2)C(F)(F)F
InChI
InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,14H,1H3
InChIKey
TXKLKXDFQLQJJI-UHFFFAOYSA-N
Compound name
methyl 4-oxo-2-(trifluoromethyl)-1H-thieno[3,4-b]pyridine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

277.00204 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.00932 152.1
[M+Na]+ 299.99126 164.5
[M-H]- 275.99476 151.7
[M+NH4]+ 295.03586 170.3
[M+K]+ 315.96520 159.9
[M+H-H2O]+ 259.99930 144.7
[M+HCOO]- 322.00024 165.8
[M+CH3COO]- 336.01589 191.3
[M+Na-2H]- 297.97671 154.2
[M]+ 277.00149 154.0
[M]- 277.00259 154.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe