CID 324690

4-tert-butylbenzenesulfonic acid

Structural Information

Molecular Formula
C10H14O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
InChIKey
LZQMCUIWYRQLOG-UHFFFAOYSA-N
Compound name
4-tert-butylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1045
Patents

214.06636 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.07364 144.8
[M+Na]+ 237.05558 153.4
[M-H]- 213.05908 147.7
[M+NH4]+ 232.10018 163.6
[M+K]+ 253.02952 150.6
[M+H-H2O]+ 197.06362 140.0
[M+HCOO]- 259.06456 160.2
[M+CH3COO]- 273.08021 181.2
[M+Na-2H]- 235.04103 149.7
[M]+ 214.06581 147.5
[M]- 214.06691 147.5
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

No patent data available for this compound.