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]+ 270.923446 142.4
[M+Na]+ 292.905388 156.0
[M-H]- 268.908894 147.3
[M+NH4]+ 287.949993 165.2
[M+K]+ 308.879328 145.1
[M+H-H2O]+ 252.913430 141.7
[M+HCOO]- 314.914371 157.6
[M+CH3COO]- 328.930021 191.0
[M+Na-2H]- 290.890836 143.2
[M]+ 269.91562142 162.4
[M]- 269.91671858 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