CID 347808

3-methylphenyl benzenesulfonate

Structural Information

Molecular Formula
C13H12O3S
SMILES
CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H12O3S/c1-11-6-5-7-12(10-11)16-17(14,15)13-8-3-2-4-9-13/h2-10H,1H3
InChIKey
STHKCLFVJLLODK-UHFFFAOYSA-N
Compound name
(3-methylphenyl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

248.05072 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05800 152.4
[M+Na]+ 271.03994 161.4
[M-H]- 247.04344 159.8
[M+NH4]+ 266.08454 170.1
[M+K]+ 287.01388 157.7
[M+H-H2O]+ 231.04798 145.6
[M+HCOO]- 293.04892 171.5
[M+CH3COO]- 307.06457 188.9
[M+Na-2H]- 269.02539 158.0
[M]+ 248.05017 156.1
[M]- 248.05127 156.1
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

No patent data available for this compound.