CID 345612

Mesityl sulfone

Structural Information

Molecular Formula

C₁₈H₂₂O₂S

SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)C2=C(C=C(C=C2C)C)C)C

InChI

InChI=1S/C18H22O2S/c1-11-7-13(3)17(14(4)8-11)21(19,20)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3

InChIKey

QKCBXXUTOURERT-UHFFFAOYSA-N

Compound name

1,3,5-trimethyl-2-(2,4,6-trimethylphenyl)sulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 77
Patents: 302.13406 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.14134	172.5
[M+Na]+	325.12328	188.1
[M+NH4]+	320.16788	180.9
[M+K]+	341.09722	178.5
[M-H]-	301.12678	176.9
[M+Na-2H]-	323.10873	179.9
[M]+	302.13351	176.9
[M]-	302.13461	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe