CID 45873035

Methyl 5-bromothiophene-3-carboxylate

Structural Information

Molecular Formula
C6H5BrO2S
SMILES
COC(=O)C1=CSC(=C1)Br
InChI
InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-5(7)10-3-4/h2-3H,1H3
InChIKey
VFWZOBQPAHYSDL-UHFFFAOYSA-N
Compound name
methyl 5-bromothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

219.91936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.926636 131.8
[M+Na]+ 242.908578 145.5
[M-H]- 218.912084 139.3
[M+NH4]+ 237.953183 156.6
[M+K]+ 258.882518 135.3
[M+H-H2O]+ 202.916620 133.1
[M+HCOO]- 264.917561 150.4
[M+CH3COO]- 278.933211 181.3
[M+Na-2H]- 240.894026 136.0
[M]+ 219.91881142 154.0
[M]- 219.91990858 154.0
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