CID 25324440

(1r)-1-(4-methanesulfonylphenyl)ethan-1-ol

Structural Information

Molecular Formula
C9H12O3S
SMILES
C[C@H](C1=CC=C(C=C1)S(=O)(=O)C)O
InChI
InChI=1S/C9H12O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7,10H,1-2H3/t7-/m1/s1
InChIKey
NYXCSMWVRWOPJP-SSDOTTSWSA-N
Compound name
(1R)-1-(4-methylsulfonylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

200.05072 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.057996 139.7
[M+Na]+ 223.039938 148.1
[M-H]- 199.043444 142.6
[M+NH4]+ 218.084543 158.9
[M+K]+ 239.013878 145.5
[M+H-H2O]+ 183.047980 134.7
[M+HCOO]- 245.048921 155.9
[M+CH3COO]- 259.064571 179.3
[M+Na-2H]- 221.025386 143.1
[M]+ 200.05017142 142.1
[M]- 200.05126858 142.1
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

patents stripe