CID 637556

3-(methylsulfonyl)phenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

338
Patents

172.01941 Da
Monoisotopic Mass

0.5
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

No literature data available for this compound.

Patent stripe

patents stripe