CID 16129580

(3r)-4,4-difluoro-3-[(4-methoxyphenyl)sulfonyl]butanoic acid

Structural Information

Molecular Formula
C11H12F2O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)[C@H](CC(=O)O)C(F)F
InChI
InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
InChIKey
OBQLOVWIRUXBAW-SECBINFHSA-N
Compound name
(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.03735 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.04463 157.8
[M+Na]+ 317.02657 164.4
[M-H]- 293.03007 157.3
[M+NH4]+ 312.07117 172.3
[M+K]+ 333.00051 162.1
[M+H-H2O]+ 277.03461 150.1
[M+HCOO]- 339.03555 169.7
[M+CH3COO]- 353.05120 195.8
[M+Na-2H]- 315.01202 157.5
[M]+ 294.03680 159.5
[M]- 294.03790 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.