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

1047
Patents

214.06636 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.073636 144.8
[M+Na]+ 237.055578 153.4
[M-H]- 213.059084 147.7
[M+NH4]+ 232.100183 163.6
[M+K]+ 253.029518 150.6
[M+H-H2O]+ 197.063620 140.0
[M+HCOO]- 259.064561 160.2
[M+CH3COO]- 273.080211 181.2
[M+Na-2H]- 235.041026 149.7
[M]+ 214.06581142 147.5
[M]- 214.06690858 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

literature stripe

Patent stripe

patents stripe