CID 69497

Phenyl p-tolyl sulfone

Structural Information

Molecular Formula
C13H12O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H12O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
YBRXHRWLEFCFEG-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

552
Patents

232.0558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.06308 148.6
[M+Na]+ 255.04502 157.8
[M-H]- 231.04852 156.0
[M+NH4]+ 250.08962 167.0
[M+K]+ 271.01896 153.5
[M+H-H2O]+ 215.05306 142.1
[M+HCOO]- 277.05400 167.5
[M+CH3COO]- 291.06965 186.8
[M+Na-2H]- 253.03047 154.1
[M]+ 232.05525 150.9
[M]- 232.05635 150.9
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