CID 71756224

2-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]acetic acid

Structural Information

Molecular Formula
C10H11ClO6S
SMILES
COC1=C(C(=CC(=C1)CC(=O)O)S(=O)(=O)Cl)OC
InChI
InChI=1S/C10H11ClO6S/c1-16-7-3-6(5-9(12)13)4-8(10(7)17-2)18(11,14)15/h3-4H,5H2,1-2H3,(H,12,13)
InChIKey
HMHKADLGFRIXOK-UHFFFAOYSA-N
Compound name
2-(3-chlorosulfonyl-4,5-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.9965 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.00378 154.8
[M+Na]+ 316.98572 164.6
[M-H]- 292.98922 158.3
[M+NH4]+ 312.03032 171.3
[M+K]+ 332.95966 161.4
[M+H-H2O]+ 276.99376 150.6
[M+HCOO]- 338.99470 167.1
[M+CH3COO]- 353.01035 194.1
[M+Na-2H]- 314.97117 157.2
[M]+ 293.99595 163.9
[M]- 293.99705 163.9
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.