CID 2775350

175203-40-4

Structural Information

Molecular Formula
C10H5ClF3NO2S
SMILES
COC(=O)C1=C2C(=CS1)C(=CC(=N2)C(F)(F)F)Cl
InChI
InChI=1S/C10H5ClF3NO2S/c1-17-9(16)8-7-4(3-18-8)5(11)2-6(15-7)10(12,13)14/h2-3H,1H3
InChIKey
SVZOEAIMNWEEBS-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

294.96817 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.97545 154.1
[M+Na]+ 317.95739 167.6
[M-H]- 293.96089 155.2
[M+NH4]+ 313.00199 173.3
[M+K]+ 333.93133 162.3
[M+H-H2O]+ 277.96543 147.2
[M+HCOO]- 339.96637 164.4
[M+CH3COO]- 353.98202 196.2
[M+Na-2H]- 315.94284 156.1
[M]+ 294.96762 159.2
[M]- 294.96872 159.2
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