CID 74553

1816-96-2

Structural Information

Molecular Formula
C15H16O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)C)C
InChI
InChI=1S/C15H16O2S/c1-11-5-8-14(9-6-11)18(16,17)15-10-12(2)4-7-13(15)3/h4-10H,1-3H3
InChIKey
GKNGBKLNJPDXGS-UHFFFAOYSA-N
Compound name
1,4-dimethyl-2-(4-methylphenyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

260.0871 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09438 156.0
[M+Na]+ 283.07632 166.1
[M-H]- 259.07982 163.8
[M+NH4]+ 278.12092 173.9
[M+K]+ 299.05026 161.4
[M+H-H2O]+ 243.08436 149.5
[M+HCOO]- 305.08530 174.2
[M+CH3COO]- 319.10095 195.1
[M+Na-2H]- 281.06177 159.3
[M]+ 260.08655 159.9
[M]- 260.08765 159.9
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