CID 223146

Phenyl p-toluenesulfonate

Structural Information

Molecular Formula
C13H12O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2
InChI
InChI=1S/C13H12O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
KZQFPRKQBWRRHQ-UHFFFAOYSA-N
Compound name
phenyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2476
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

literature stripe

Patent stripe

patents stripe