CID 123350

4-(methylsulfonyl)phenol

Structural Information

Molecular Formula
C7H8O3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKey
KECCFSZFXLAGJS-UHFFFAOYSA-N
Compound name
4-methylsulfonylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2757
Patents

172.01941 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 131.0
[M+Na]+ 195.008628 140.6
[M-H]- 171.012134 134.3
[M+NH4]+ 190.053233 151.5
[M+K]+ 210.982568 137.9
[M+H-H2O]+ 155.016670 126.4
[M+HCOO]- 217.017611 149.0
[M+CH3COO]- 231.033261 172.4
[M+Na-2H]- 192.994076 136.5
[M]+ 172.01886142 133.3
[M]- 172.01995858 133.3
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

patents stripe