CID 51585

Brn 2455326

Structural Information

Molecular Formula
C12H16O2S
SMILES
CC1=CC(=C(C(=C1C)SCC(=O)O)C)C
InChI
InChI=1S/C12H16O2S/c1-7-5-8(2)10(4)12(9(7)3)15-6-11(13)14/h5H,6H2,1-4H3,(H,13,14)
InChIKey
ZNFABVSTVBKSLB-UHFFFAOYSA-N
Compound name
2-(2,3,5,6-tetramethylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0871 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.094376 146.8
[M+Na]+ 247.076318 156.0
[M-H]- 223.079824 150.1
[M+NH4]+ 242.120923 166.0
[M+K]+ 263.050258 152.5
[M+H-H2O]+ 207.084360 141.7
[M+HCOO]- 269.085301 163.1
[M+CH3COO]- 283.100951 190.3
[M+Na-2H]- 245.061766 146.1
[M]+ 224.08655142 151.3
[M]- 224.08764858 151.3
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.