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 146.7
[M+Na]+ 310.89596 160.9
[M-H]- 286.89946 150.4
[M+NH4]+ 305.94056 168.8
[M+K]+ 326.86990 149.5
[M+H-H2O]+ 270.90400 145.5
[M+HCOO]- 332.90494 160.4
[M+CH3COO]- 346.92059 192.5
[M+Na-2H]- 308.88141 148.6
[M]+ 287.90619 165.5
[M]- 287.90729 165.5
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