CID 68253689

61482-34-6

Structural Information

Molecular Formula
C10H14O3S
SMILES
CC1=CC(=CC(=C1S(=O)(=O)C)C)OC
InChI
InChI=1S/C10H14O3S/c1-7-5-9(13-3)6-8(2)10(7)14(4,11)12/h5-6H,1-4H3
InChIKey
IGTACSQQISZYGQ-UHFFFAOYSA-N
Compound name
5-methoxy-1,3-dimethyl-2-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5
Patents

214.06636 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.07364 141.9
[M+Na]+ 237.05558 152.3
[M-H]- 213.05908 146.8
[M+NH4]+ 232.10018 162.0
[M+K]+ 253.02952 150.0
[M+H-H2O]+ 197.06362 136.9
[M+HCOO]- 259.06456 160.3
[M+CH3COO]- 273.08021 186.4
[M+Na-2H]- 235.04103 145.2
[M]+ 214.06581 148.0
[M]- 214.06691 148.0
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

No patent data available for this compound.