CID 221857

4-tert-butylphenyl benzenesulfonate

Structural Information

Molecular Formula
C16H18O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H18O3S/c1-16(2,3)13-9-11-14(12-10-13)19-20(17,18)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKey
GLHUQIUKLSAEEK-UHFFFAOYSA-N
Compound name
(4-tert-butylphenyl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

290.09766 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10494 166.1
[M+Na]+ 313.08688 174.1
[M-H]- 289.09038 173.2
[M+NH4]+ 308.13148 182.2
[M+K]+ 329.06082 170.3
[M+H-H2O]+ 273.09492 159.2
[M+HCOO]- 335.09586 182.7
[M+CH3COO]- 349.11151 197.6
[M+Na-2H]- 311.07233 171.2
[M]+ 290.09711 170.3
[M]- 290.09821 170.3
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