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

323
Patents

172.01941 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 131.0
[M+Na]+ 195.00863 140.6
[M-H]- 171.01213 134.3
[M+NH4]+ 190.05323 151.5
[M+K]+ 210.98257 137.9
[M+H-H2O]+ 155.01667 126.4
[M+HCOO]- 217.01761 149.0
[M+CH3COO]- 231.03326 172.4
[M+Na-2H]- 192.99408 136.5
[M]+ 172.01886 133.3
[M]- 172.01996 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