CID 57826388

Methyl 4-bromo-5-chlorothiophene-2-carboxylate

Structural Information

Molecular Formula
C6H4BrClO2S
SMILES
COC(=O)C1=CC(=C(S1)Cl)Br
InChI
InChI=1S/C6H4BrClO2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,1H3
InChIKey
LVOXXQQWCWKTOM-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-chlorothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

253.88039 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.88767 136.2
[M+Na]+ 276.86961 151.5
[M-H]- 252.87311 144.0
[M+NH4]+ 271.91421 160.8
[M+K]+ 292.84355 139.3
[M+H-H2O]+ 236.87765 138.5
[M+HCOO]- 298.87859 150.4
[M+CH3COO]- 312.89424 186.0
[M+Na-2H]- 274.85506 139.5
[M]+ 253.87984 160.2
[M]- 253.88094 160.2
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