CID 14154205

4-bromo-3-methoxy-5-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H7BrO3S
SMILES
CC1=C(C(=C(S1)C(=O)O)OC)Br
InChI
InChI=1S/C7H7BrO3S/c1-3-4(8)5(11-2)6(12-3)7(9)10/h1-2H3,(H,9,10)
InChIKey
MCZWVUIOGURPRA-UHFFFAOYSA-N
Compound name
4-bromo-3-methoxy-5-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

249.92993 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.93721 137.9
[M+Na]+ 272.91915 151.8
[M-H]- 248.92265 144.2
[M+NH4]+ 267.96375 161.0
[M+K]+ 288.89309 140.8
[M+H-H2O]+ 232.92719 139.1
[M+HCOO]- 294.92813 154.7
[M+CH3COO]- 308.94378 186.4
[M+Na-2H]- 270.90460 140.1
[M]+ 249.92938 160.5
[M]- 249.93048 160.5
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