CID 75480353

2-[3-(chlorosulfonyl)-2,4,6-trimethylphenyl]acetic acid

Structural Information

Molecular Formula
C11H13ClO4S
SMILES
CC1=CC(=C(C(=C1CC(=O)O)C)S(=O)(=O)Cl)C
InChI
InChI=1S/C11H13ClO4S/c1-6-4-7(2)11(17(12,15)16)8(3)9(6)5-10(13)14/h4H,5H2,1-3H3,(H,13,14)
InChIKey
UQDAOESMHOHCKA-UHFFFAOYSA-N
Compound name
2-(3-chlorosulfonyl-2,4,6-trimethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0223 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.029576 152.7
[M+Na]+ 299.011518 163.4
[M-H]- 275.015024 156.4
[M+NH4]+ 294.056123 170.4
[M+K]+ 314.985458 158.7
[M+H-H2O]+ 259.019560 149.0
[M+HCOO]- 321.020501 164.1
[M+CH3COO]- 335.036151 194.1
[M+Na-2H]- 296.996966 153.4
[M]+ 276.02175142 159.7
[M]- 276.02284858 159.7
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.