CID 73994655

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

Structural Information

Molecular Formula
C8H9BrO2S
SMILES
CC(C1=CC=C(S1)Br)C(=O)OC
InChI
InChI=1S/C8H9BrO2S/c1-5(8(10)11-2)6-3-4-7(9)12-6/h3-5H,1-2H3
InChIKey
OHMOCGWWYBEKKW-UHFFFAOYSA-N
Compound name
methyl 2-(5-bromothiophen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.95065 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95793 141.6
[M+Na]+ 270.93987 154.1
[M-H]- 246.94337 148.7
[M+NH4]+ 265.98447 165.2
[M+K]+ 286.91381 143.8
[M+H-H2O]+ 230.94791 142.5
[M+HCOO]- 292.94885 158.5
[M+CH3COO]- 306.96450 187.7
[M+Na-2H]- 268.92532 143.7
[M]+ 247.95010 163.8
[M]- 247.95120 163.8
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