CID 81038256

2-(7-bromo-1-benzothiophen-3-yl)acetic acid

Structural Information

Molecular Formula
C10H7BrO2S
SMILES
C1=CC2=C(C(=C1)Br)SC=C2CC(=O)O
InChI
InChI=1S/C10H7BrO2S/c11-8-3-1-2-7-6(4-9(12)13)5-14-10(7)8/h1-3,5H,4H2,(H,12,13)
InChIKey
PUMYYUKADCCUQO-UHFFFAOYSA-N
Compound name
2-(7-bromo-1-benzothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

269.935 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.94228 143.8
[M+Na]+ 292.92422 158.2
[M-H]- 268.92772 151.0
[M+NH4]+ 287.96882 167.2
[M+K]+ 308.89816 146.1
[M+H-H2O]+ 252.93226 145.5
[M+HCOO]- 314.93320 161.1
[M+CH3COO]- 328.94885 189.1
[M+Na-2H]- 290.90967 148.9
[M]+ 269.93445 166.5
[M]- 269.93555 166.5
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