CID 97769009

2-(4-bromophenyl)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C11H7BrO2S
SMILES
C1=CC(=CC=C1C2=C(C=CS2)C(=O)O)Br
InChI
InChI=1S/C11H7BrO2S/c12-8-3-1-7(2-4-8)10-9(11(13)14)5-6-15-10/h1-6H,(H,13,14)
InChIKey
LKEAGCAJSFAHFT-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.935 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.942276 147.9
[M+Na]+ 304.924218 160.9
[M-H]- 280.927724 157.0
[M+NH4]+ 299.968823 169.5
[M+K]+ 320.898158 148.7
[M+H-H2O]+ 264.932260 148.8
[M+HCOO]- 326.933201 165.1
[M+CH3COO]- 340.948851 190.4
[M+Na-2H]- 302.909666 150.9
[M]+ 281.93445142 168.3
[M]- 281.93554858 168.3
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