CID 57826561

Methyl 4-bromo-5-(trifluoromethyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C7H4BrF3O2S
SMILES
COC(=O)C1=CC(=C(S1)C(F)(F)F)Br
InChI
InChI=1S/C7H4BrF3O2S/c1-13-6(12)4-2-3(8)5(14-4)7(9,10)11/h2H,1H3
InChIKey
APRONFJRRDXXRS-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-(trifluoromethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

287.90674 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.91402 156.7
[M+Na]+ 310.89596 156.1
[M+NH4]+ 305.94056 159.1
[M+K]+ 326.86990 157.1
[M-H]- 286.89946 152.0
[M+Na-2H]- 308.88141 155.6
[M]+ 287.90619 154.3
[M]- 287.90729 154.3
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