CID 504347

Pyridinium benzenesulfonate 1-pentyl-

Structural Information

Molecular Formula
C11H18O3S
SMILES
CCCCCC1(CC=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C11H18O3S/c1-2-3-5-8-11(15(12,13)14)9-6-4-7-10-11/h4,6-7,9H,2-3,5,8,10H2,1H3,(H,12,13,14)
InChIKey
LMAXYFWJMHKBEQ-UHFFFAOYSA-N
Compound name
1-pentylcyclohexa-2,4-diene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.09767 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10495 150.6
[M+Na]+ 253.08689 157.3
[M-H]- 229.09039 152.5
[M+NH4]+ 248.13149 170.3
[M+K]+ 269.06083 154.2
[M+H-H2O]+ 213.09493 145.9
[M+HCOO]- 275.09587 165.7
[M+CH3COO]- 289.11152 183.2
[M+Na-2H]- 251.07234 155.4
[M]+ 230.09712 152.9
[M]- 230.09822 152.9
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.