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

8
Patents

200.05072 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05800 139.7
[M+Na]+ 223.03994 148.1
[M-H]- 199.04344 142.6
[M+NH4]+ 218.08454 158.9
[M+K]+ 239.01388 145.5
[M+H-H2O]+ 183.04798 134.7
[M+HCOO]- 245.04892 155.9
[M+CH3COO]- 259.06457 179.3
[M+Na-2H]- 221.02539 143.1
[M]+ 200.05017 142.1
[M]- 200.05127 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