CID 135570609

Brn 1249954

Structural Information

Molecular Formula
C13H9BrO3S
SMILES
CC(=O)C1=C(/C(=C/C2=CC=C(C=C2)Br)/SC1=O)O
InChI
InChI=1S/C13H9BrO3S/c1-7(15)11-12(16)10(18-13(11)17)6-8-2-4-9(14)5-3-8/h2-6,16H,1H3/b10-6-
InChIKey
FDMGTQLYHOHKCL-POHAHGRESA-N
Compound name
(5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.9456 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.95288 158.0
[M+Na]+ 346.93482 171.0
[M-H]- 322.93832 167.0
[M+NH4]+ 341.97942 178.2
[M+K]+ 362.90876 158.0
[M+H-H2O]+ 306.94286 158.8
[M+HCOO]- 368.94380 173.6
[M+CH3COO]- 382.95945 198.3
[M+Na-2H]- 344.92027 158.1
[M]+ 323.94505 178.3
[M]- 323.94615 178.3
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

No patent data available for this compound.