CID 3047356

Brn 2383587

Structural Information

Molecular Formula
C15H15ClO3S
SMILES
CC1=CC(=CC(=C1Cl)C)OS(=O)(=O)CC2=CC=CC=C2
InChI
InChI=1S/C15H15ClO3S/c1-11-8-14(9-12(2)15(11)16)19-20(17,18)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKey
KREQVZKYTLUCFC-UHFFFAOYSA-N
Compound name
(4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.04303 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05031 166.0
[M+Na]+ 333.03225 176.4
[M-H]- 309.03575 173.8
[M+NH4]+ 328.07685 182.7
[M+K]+ 349.00619 170.8
[M+H-H2O]+ 293.04029 160.0
[M+HCOO]- 355.04123 179.9
[M+CH3COO]- 369.05688 200.8
[M+Na-2H]- 331.01770 169.0
[M]+ 310.04248 173.4
[M]- 310.04358 173.4
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.