CID 1477956

5-trifluoromethyl-benzo[b]thiophene-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C11H7F3O2S
SMILES
COC(=O)C1=CC2=C(S1)C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C11H7F3O2S/c1-16-10(15)9-5-6-4-7(11(12,13)14)2-3-8(6)17-9/h2-5H,1H3
InChIKey
JWHOGTDVUZFYNO-UHFFFAOYSA-N
Compound name
methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

379
Patents

260.01187 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.01915 150.0
[M+Na]+ 283.00109 161.6
[M-H]- 259.00459 152.0
[M+NH4]+ 278.04569 170.8
[M+K]+ 298.97503 157.8
[M+H-H2O]+ 243.00913 142.8
[M+HCOO]- 305.01007 165.8
[M+CH3COO]- 319.02572 191.7
[M+Na-2H]- 280.98654 152.5
[M]+ 260.01132 152.6
[M]- 260.01242 152.6
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

patents stripe