CID 119937

Di-3,4-xylyl sulfone

Structural Information

Molecular Formula
C16H18O2S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)C)C)C
InChI
InChI=1S/C16H18O2S/c1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3
InChIKey
ZSIACQWHDVUCHB-UHFFFAOYSA-N
Compound name
4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

699
Patents

274.10275 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11003 159.6
[M+Na]+ 297.09197 170.0
[M-H]- 273.09547 167.6
[M+NH4]+ 292.13657 177.2
[M+K]+ 313.06591 165.2
[M+H-H2O]+ 257.10001 153.1
[M+HCOO]- 319.10095 177.4
[M+CH3COO]- 333.11660 199.3
[M+Na-2H]- 295.07742 161.7
[M]+ 274.10220 164.2
[M]- 274.10330 164.2
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