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]+ 268.90331 140.8
[M+Na]+ 290.88525 155.6
[M-H]- 266.88875 148.4
[M+NH4]+ 285.92985 164.8
[M+K]+ 306.85919 143.2
[M+H-H2O]+ 250.89329 142.8
[M+HCOO]- 312.89423 154.6
[M+CH3COO]- 326.90988 188.7
[M+Na-2H]- 288.87070 143.6
[M]+ 267.89548 165.1
[M]- 267.89658 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.