CID 22393756

Methyl 3-(5-bromothiophen-2-yl)propanoate

Structural Information

Molecular Formula
C8H9BrO2S
SMILES
COC(=O)CCC1=CC=C(S1)Br
InChI
InChI=1S/C8H9BrO2S/c1-11-8(10)5-3-6-2-4-7(9)12-6/h2,4H,3,5H2,1H3
InChIKey
XKOCZEGVYDJYPT-UHFFFAOYSA-N
Compound name
methyl 3-(5-bromothiophen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

247.95065 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.957926 141.0
[M+Na]+ 270.939868 153.8
[M-H]- 246.943374 148.0
[M+NH4]+ 265.984473 164.6
[M+K]+ 286.913808 143.1
[M+H-H2O]+ 230.947910 141.8
[M+HCOO]- 292.948851 158.9
[M+CH3COO]- 306.964501 186.9
[M+Na-2H]- 268.925316 144.1
[M]+ 247.95010142 163.7
[M]- 247.95119858 163.7
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