CID 58817179

Tolevamer

Structural Information

Molecular Formula
C11H16O3S
SMILES
CCC(CC)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C11H16O3S/c1-3-9(4-2)10-5-7-11(8-6-10)15(12,13)14/h5-9H,3-4H2,1-2H3,(H,12,13,14)
InChIKey
LZNNAMNPSXBDOT-UHFFFAOYSA-N
Compound name
4-pentan-3-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

195
References

37
Patents

228.08202 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08930 148.8
[M+Na]+ 251.07124 156.3
[M-H]- 227.07474 151.3
[M+NH4]+ 246.11584 166.8
[M+K]+ 267.04518 153.2
[M+H-H2O]+ 211.07928 143.4
[M+HCOO]- 273.08022 164.3
[M+CH3COO]- 287.09587 185.3
[M+Na-2H]- 249.05669 151.2
[M]+ 228.08147 151.9
[M]- 228.08257 151.9
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.