CID 21954806

N-butylnaphthalene sulfonate

Structural Information

Molecular Formula
C14H16O3S
SMILES
CCCCOS(=O)(=O)C1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C14H16O3S/c1-2-3-11-17-18(15,16)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,2-3,11H2,1H3
InChIKey
JIJAYWGYIDJVJI-UHFFFAOYSA-N
Compound name
butyl naphthalene-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5638
Patents

264.082 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08928 157.6
[M+Na]+ 287.07122 166.0
[M-H]- 263.07472 162.1
[M+NH4]+ 282.11582 175.9
[M+K]+ 303.04516 162.1
[M+H-H2O]+ 247.07926 151.4
[M+HCOO]- 309.08020 174.7
[M+CH3COO]- 323.09585 193.6
[M+Na-2H]- 285.05667 163.6
[M]+ 264.08145 163.1
[M]- 264.08255 163.1
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