CID 20260919

5-bromo-3-methyl-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H7BrO2S
SMILES
CC1=C(SC2=C1C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C10H7BrO2S/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
ZVWGMFUNKWVSTR-UHFFFAOYSA-N
Compound name
5-bromo-3-methyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

269.935 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.94228 139.6
[M+Na]+ 292.92422 143.4
[M+NH4]+ 287.96882 145.3
[M+K]+ 308.89816 143.7
[M-H]- 268.92772 140.2
[M+Na-2H]- 290.90967 142.4
[M]+ 269.93445 139.6
[M]- 269.93555 139.6
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