CID 16776242

13735-04-1

Structural Information

Molecular Formula
C9H9BrO2S
SMILES
C1=CC(=CC=C1SCCC(=O)O)Br
InChI
InChI=1S/C9H9BrO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
CGKAMPCZJIBUGT-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

259.95065 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.957926 139.6
[M+Na]+ 282.939868 151.0
[M-H]- 258.943374 144.9
[M+NH4]+ 277.984473 160.1
[M+K]+ 298.913808 138.8
[M+H-H2O]+ 242.947910 140.1
[M+HCOO]- 304.948851 155.0
[M+CH3COO]- 318.964501 187.8
[M+Na-2H]- 280.925316 144.2
[M]+ 259.95010142 160.3
[M]- 259.95119858 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe