CID 58386009

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

Structural Information

Molecular Formula
C7H5BrF2O2S
SMILES
COC(=O)C1=CC(=C(S1)C(F)F)Br
InChI
InChI=1S/C7H5BrF2O2S/c1-12-7(11)4-2-3(8)5(13-4)6(9)10/h2,6H,1H3
InChIKey
SYAUEMYKGPPNQA-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-(difluoromethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

269.91617 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.92345 142.4
[M+Na]+ 292.90539 156.0
[M-H]- 268.90889 147.3
[M+NH4]+ 287.94999 165.2
[M+K]+ 308.87933 145.1
[M+H-H2O]+ 252.91343 141.7
[M+HCOO]- 314.91437 157.6
[M+CH3COO]- 328.93002 191.0
[M+Na-2H]- 290.89084 143.2
[M]+ 269.91562 162.4
[M]- 269.91672 162.4
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

patents stripe