CID 105364

Einecs 266-337-2

Structural Information

Molecular Formula
C14H16O3S
SMILES
CCCCC1=C2C=CC=C(C2=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C14H16O3S/c1-2-3-6-11-7-4-9-13-12(11)8-5-10-14(13)18(15,16)17/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17)
InChIKey
JFGXGMLHKQSDJF-UHFFFAOYSA-N
Compound name
5-butylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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

literature stripe

Patent stripe

patents stripe