CID 28309110

3-(3,5-bis-methanesulfonyl-phenyl)propionic acid

Structural Information

Molecular Formula
C11H14O6S2
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)CCC(=O)O)S(=O)(=O)C
InChI
InChI=1S/C11H14O6S2/c1-18(14,15)9-5-8(3-4-11(12)13)6-10(7-9)19(2,16)17/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey
DTJJZJJHGDFFBO-UHFFFAOYSA-N
Compound name
3-[3,5-bis(methylsulfonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0232 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.03048 168.5
[M+Na]+ 329.01242 176.7
[M+NH4]+ 324.05702 172.9
[M+K]+ 344.98636 170.9
[M-H]- 305.01592 165.8
[M+Na-2H]- 326.99787 170.1
[M]+ 306.02265 169.6
[M]- 306.02375 169.6
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.