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]+ 277.02958 152.7
[M+Na]+ 299.01152 163.4
[M-H]- 275.01502 156.4
[M+NH4]+ 294.05612 170.4
[M+K]+ 314.98546 158.7
[M+H-H2O]+ 259.01956 149.0
[M+HCOO]- 321.02050 164.1
[M+CH3COO]- 335.03615 194.1
[M+Na-2H]- 296.99697 153.4
[M]+ 276.02175 159.7
[M]- 276.02285 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.