CID 4342833

(4-methylphenyl)mesitylene sulfonate

Structural Information

Molecular Formula
C16H18O3S
SMILES
CC1=CC=C(C=C1)OS(=O)(=O)C2=C(C=C(C=C2C)C)C
InChI
InChI=1S/C16H18O3S/c1-11-5-7-15(8-6-11)19-20(17,18)16-13(3)9-12(2)10-14(16)4/h5-10H,1-4H3
InChIKey
FWHYSYZWOFUAAH-UHFFFAOYSA-N
Compound name
(4-methylphenyl) 2,4,6-trimethylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

290.09766 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10494 163.6
[M+Na]+ 313.08688 173.7
[M-H]- 289.09038 171.5
[M+NH4]+ 308.13148 180.4
[M+K]+ 329.06082 169.5
[M+H-H2O]+ 273.09492 156.8
[M+HCOO]- 335.09586 181.6
[M+CH3COO]- 349.11151 201.4
[M+Na-2H]- 311.07233 165.8
[M]+ 290.09711 169.6
[M]- 290.09821 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe