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

17
Patents

259.95065 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.95793 140.1
[M+Na]+ 282.93987 151.1
[M-H]- 258.94337 145.4
[M+NH4]+ 277.98447 160.5
[M+K]+ 298.91381 139.4
[M+H-H2O]+ 242.94791 140.6
[M+HCOO]- 304.94885 154.4
[M+CH3COO]- 318.96450 188.6
[M+Na-2H]- 280.92532 143.6
[M]+ 259.95010 160.1
[M]- 259.95120 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