CID 24691301

4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoic acid

Structural Information

Molecular Formula
C13H11BrO4S
SMILES
COC1=C(C=CC(=C1)C(=O)O)OCC2=CC=C(S2)Br
InChI
InChI=1S/C13H11BrO4S/c1-17-11-6-8(13(15)16)2-4-10(11)18-7-9-3-5-12(14)19-9/h2-6H,7H2,1H3,(H,15,16)
InChIKey
GJPTXIFDAOSQGJ-UHFFFAOYSA-N
Compound name
4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.95615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.96343 159.5
[M+Na]+ 364.94537 161.9
[M+NH4]+ 359.98997 163.6
[M+K]+ 380.91931 162.6
[M-H]- 340.94887 160.4
[M+Na-2H]- 362.93082 162.3
[M]+ 341.95560 159.2
[M]- 341.95670 159.2
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.