CID 5374942

3-(4-bromophenyl)-2-(thiophen-2-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C13H9BrO2S
SMILES
C1=CSC(=C1)/C(=C\C2=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)/b11-8+
InChIKey
NSNGEGUYVNWOBX-DHZHZOJOSA-N
Compound name
(Z)-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 157.4
[M+Na]+ 330.93987 168.7
[M-H]- 306.94337 165.9
[M+NH4]+ 325.98447 177.5
[M+K]+ 346.91381 156.0
[M+H-H2O]+ 290.94791 157.9
[M+HCOO]- 352.94885 173.1
[M+CH3COO]- 366.96450 194.3
[M+Na-2H]- 328.92532 158.9
[M]+ 307.95010 176.7
[M]- 307.95120 176.7
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.