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]+ 248.95793 141.0
[M+Na]+ 270.93987 153.8
[M-H]- 246.94337 148.0
[M+NH4]+ 265.98447 164.6
[M+K]+ 286.91381 143.1
[M+H-H2O]+ 230.94791 141.8
[M+HCOO]- 292.94885 158.9
[M+CH3COO]- 306.96450 186.9
[M+Na-2H]- 268.92532 144.1
[M]+ 247.95010 163.7
[M]- 247.95120 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