CID 603493

37094-46-5

Structural Information

Molecular Formula
C13H9BrO2S
SMILES
C1=CSC(=C1)C(=CC2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C13H9BrO2S/c14-10-5-3-9(4-6-10)8-11(13(15)16)12-2-1-7-17-12/h1-8H,(H,15,16)
InChIKey
NSNGEGUYVNWOBX-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.95065 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.95793 150.7
[M+Na]+ 330.93987 153.1
[M+NH4]+ 325.98447 155.4
[M+K]+ 346.91381 153.3
[M-H]- 306.94337 151.9
[M+Na-2H]- 328.92532 154.4
[M]+ 307.95010 150.5
[M]- 307.95120 150.5
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

No patent data available for this compound.