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: 4932
Patents: 264.082 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	265.08928	157.8
[M+Na]+	287.07122	170.9
[M+NH4]+	282.11582	166.4
[M+K]+	303.04516	161.8
[M-H]-	263.07472	159.9
[M+Na-2H]-	285.05667	164.3
[M]+	264.08145	160.9
[M]-	264.08255	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe