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]+ 260.95793 138.8
[M+Na]+ 282.93987 150.9
[M-H]- 258.94337 144.4
[M+NH4]+ 277.98447 159.6
[M+K]+ 298.91381 138.8
[M+H-H2O]+ 242.94791 139.4
[M+HCOO]- 304.94885 154.1
[M+CH3COO]- 318.96450 188.9
[M+Na-2H]- 280.92532 142.8
[M]+ 259.95010 159.8
[M]- 259.95120 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.