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]+ 231.104946 150.6
[M+Na]+ 253.086888 157.3
[M-H]- 229.090394 152.5
[M+NH4]+ 248.131493 170.3
[M+K]+ 269.060828 154.2
[M+H-H2O]+ 213.094930 145.9
[M+HCOO]- 275.095871 165.7
[M+CH3COO]- 289.111521 183.2
[M+Na-2H]- 251.072336 155.4
[M]+ 230.09712142 152.9
[M]- 230.09821858 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.