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

107
Patents

219.91936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.92664 131.8
[M+Na]+ 242.90858 145.5
[M-H]- 218.91208 139.3
[M+NH4]+ 237.95318 156.6
[M+K]+ 258.88252 135.3
[M+H-H2O]+ 202.91662 133.1
[M+HCOO]- 264.91756 150.4
[M+CH3COO]- 278.93321 181.3
[M+Na-2H]- 240.89403 136.0
[M]+ 219.91881 154.0
[M]- 219.91991 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