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 142.4
[M+Na]+ 296.95552 154.8
[M-H]- 272.95902 148.1
[M+NH4]+ 292.00012 162.9
[M+K]+ 312.92946 142.5
[M+H-H2O]+ 256.96356 142.9
[M+HCOO]- 318.96450 157.3
[M+CH3COO]- 332.98015 192.8
[M+Na-2H]- 294.94097 145.3
[M]+ 273.96575 164.0
[M]- 273.96685 164.0
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.