CID 154809670

3-bromo-5-(2-methyl-1,3-dioxolan-2-yl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H9BrO4S
SMILES
CC1(OCCO1)C2=CC(=C(S2)C(=O)O)Br
InChI
InChI=1S/C9H9BrO4S/c1-9(13-2-3-14-9)6-4-5(10)7(15-6)8(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKey
HUNLETAMLBYVSX-UHFFFAOYSA-N
Compound name
3-bromo-5-(2-methyl-1,3-dioxolan-2-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.9405 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.947776 150.8
[M+Na]+ 314.929718 163.4
[M-H]- 290.933224 160.9
[M+NH4]+ 309.974323 172.9
[M+K]+ 330.903658 155.4
[M+H-H2O]+ 274.937760 154.1
[M+HCOO]- 336.938701 165.6
[M+CH3COO]- 350.954351 189.5
[M+Na-2H]- 312.915166 154.1
[M]+ 291.93995142 172.8
[M]- 291.94104858 172.8
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

No patent data available for this compound.