CID 230708

Phenyl 2,4,6-trimethylbenzenesulfonate

Structural Information

Molecular Formula
C15H16O3S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)OC2=CC=CC=C2)C
InChI
InChI=1S/C15H16O3S/c1-11-9-12(2)15(13(3)10-11)19(16,17)18-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKey
BBTGZLICINVWQG-UHFFFAOYSA-N
Compound name
phenyl 2,4,6-trimethylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

276.082 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08928 159.9
[M+Na]+ 299.07122 169.7
[M-H]- 275.07472 167.7
[M+NH4]+ 294.11582 177.1
[M+K]+ 315.04516 165.7
[M+H-H2O]+ 259.07926 153.1
[M+HCOO]- 321.08020 178.3
[M+CH3COO]- 335.09585 197.2
[M+Na-2H]- 297.05667 163.3
[M]+ 276.08145 165.2
[M]- 276.08255 165.2
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