CID 16773930

2-[(4-bromophenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C9H9BrO2S
SMILES
CC(C(=O)O)SC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H9BrO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
InChIKey
BOZTVOOYSYAINR-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

259.95065 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.957926 140.1
[M+Na]+ 282.939868 151.1
[M-H]- 258.943374 145.4
[M+NH4]+ 277.984473 160.5
[M+K]+ 298.913808 139.4
[M+H-H2O]+ 242.947910 140.6
[M+HCOO]- 304.948851 154.4
[M+CH3COO]- 318.964501 188.6
[M+Na-2H]- 280.925316 143.6
[M]+ 259.95010142 160.1
[M]- 259.95119858 160.1
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