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]+ 225.09438 146.8
[M+Na]+ 247.07632 156.0
[M-H]- 223.07982 150.1
[M+NH4]+ 242.12092 166.0
[M+K]+ 263.05026 152.5
[M+H-H2O]+ 207.08436 141.7
[M+HCOO]- 269.08530 163.1
[M+CH3COO]- 283.10095 190.3
[M+Na-2H]- 245.06177 146.1
[M]+ 224.08655 151.3
[M]- 224.08765 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.