CID 178200118

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

Structural Information

Molecular Formula
C7H6BrClO2S
SMILES
COC(=O)C1=CC(=C(S1)Br)CCl
InChI
InChI=1S/C7H6BrClO2S/c1-11-7(10)5-2-4(3-9)6(8)12-5/h2H,3H2,1H3
InChIKey
FFVCYWSSXINFNE-UHFFFAOYSA-N
Compound name
methyl 5-bromo-4-(chloromethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.89603 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.903306 140.8
[M+Na]+ 290.885248 155.6
[M-H]- 266.888754 148.4
[M+NH4]+ 285.929853 164.8
[M+K]+ 306.859188 143.2
[M+H-H2O]+ 250.893290 142.8
[M+HCOO]- 312.894231 154.6
[M+CH3COO]- 326.909881 188.7
[M+Na-2H]- 288.870696 143.6
[M]+ 267.89548142 165.1
[M]- 267.89657858 165.1
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

No patent data available for this compound.