CID 2303937

2-[(4-bromo-2-methylphenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C9H9BrO2S
SMILES
CC1=C(C=CC(=C1)Br)SCC(=O)O
InChI
InChI=1S/C9H9BrO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
QHBXVUSHFQLTOB-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-methylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
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 138.8
[M+Na]+ 282.939868 150.9
[M-H]- 258.943374 144.4
[M+NH4]+ 277.984473 159.6
[M+K]+ 298.913808 138.8
[M+H-H2O]+ 242.947910 139.4
[M+HCOO]- 304.948851 154.1
[M+CH3COO]- 318.964501 188.9
[M+Na-2H]- 280.925316 142.8
[M]+ 259.95010142 159.8
[M]- 259.95119858 159.8
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

No patent data available for this compound.