CID 3681935

321942-73-8

Structural Information

Molecular Formula
C10H11BrO2S
SMILES
CC1=CC(=C(C=C1Br)C)SCC(=O)O
InChI
InChI=1S/C10H11BrO2S/c1-6-4-9(14-5-10(12)13)7(2)3-8(6)11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKey
DSRRLQXXVLYCHI-UHFFFAOYSA-N
Compound name
2-(4-bromo-2,5-dimethylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.9663 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.97358 139.7
[M+Na]+ 296.95552 142.8
[M+NH4]+ 292.00012 144.5
[M+K]+ 312.92946 142.0
[M-H]- 272.95902 140.0
[M+Na-2H]- 294.94097 142.4
[M]+ 273.96575 139.5
[M]- 273.96685 139.5
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

No patent data available for this compound.