CID 2327242

Ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C11H8ClFO2S
SMILES
CCOC(=O)C1=C(C2=C(S1)C=C(C=C2)F)Cl
InChI
InChI=1S/C11H8ClFO2S/c1-2-15-11(14)10-9(12)7-4-3-6(13)5-8(7)16-10/h3-5H,2H2,1H3
InChIKey
SNVVXZHADAAYSF-UHFFFAOYSA-N
Compound name
ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.99176 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99904 149.6
[M+Na]+ 280.98098 162.4
[M-H]- 256.98448 154.5
[M+NH4]+ 276.02558 171.8
[M+K]+ 296.95492 157.3
[M+H-H2O]+ 240.98902 145.0
[M+HCOO]- 302.98996 164.5
[M+CH3COO]- 317.00561 191.5
[M+Na-2H]- 278.96643 151.3
[M]+ 257.99121 157.4
[M]- 257.99231 157.4
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

No patent data available for this compound.