CID 130485420

7-bromo-2-methyl-1-benzothiophene-3-carboxylicacid

Structural Information

Molecular Formula
C10H7BrO2S
SMILES
CC1=C(C2=C(S1)C(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C10H7BrO2S/c1-5-8(10(12)13)6-3-2-4-7(11)9(6)14-5/h2-4H,1H3,(H,12,13)
InChIKey
DQNFUWBGWSAWMZ-UHFFFAOYSA-N
Compound name
7-bromo-2-methyl-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.935 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.94228 143.1
[M+Na]+ 292.92422 158.2
[M-H]- 268.92772 150.7
[M+NH4]+ 287.96882 166.8
[M+K]+ 308.89816 146.1
[M+H-H2O]+ 252.93226 144.9
[M+HCOO]- 314.93320 160.3
[M+CH3COO]- 328.94885 190.2
[M+Na-2H]- 290.90967 147.7
[M]+ 269.93445 166.1
[M]- 269.93555 166.1
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.