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

literature stripe

Patent stripe

patents stripe