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]+ 292.94778 150.8
[M+Na]+ 314.92972 163.4
[M-H]- 290.93322 160.9
[M+NH4]+ 309.97432 172.9
[M+K]+ 330.90366 155.4
[M+H-H2O]+ 274.93776 154.1
[M+HCOO]- 336.93870 165.6
[M+CH3COO]- 350.95435 189.5
[M+Na-2H]- 312.91517 154.1
[M]+ 291.93995 172.8
[M]- 291.94105 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.