CID 56841916

Sodium butylnaphthalenesulphonate

Structural Information

Molecular Formula
C14H16O3S
SMILES
CCCCC1=CC2=CC=CC=C2C(=C1)S(=O)(=O)O
InChI
InChI=1S/C14H16O3S/c1-2-3-6-11-9-12-7-4-5-8-13(12)14(10-11)18(15,16)17/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17)
InChIKey
MDYRPGPFZSQVQO-UHFFFAOYSA-N
Compound name
3-butylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

264.082 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08928 158.0
[M+Na]+ 287.07122 170.9
[M+NH4]+ 282.11582 166.3
[M+K]+ 303.04516 162.3
[M-H]- 263.07472 159.6
[M+Na-2H]- 285.05667 163.7
[M]+ 264.08145 160.9
[M]- 264.08255 160.9
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.