CID 162217

Sodium diisopropylnaphthalenesulphonate

Structural Information

Molecular Formula

C₁₆H₂₀O₃S

SMILES

CC(C)C1=CC2=CC=CC=C2C(=C1C(C)C)S(=O)(=O)O

InChI

InChI=1S/C16H20O3S/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4/h5-11H,1-4H3,(H,17,18,19)

InChIKey

LWEAHXKXKDCSIE-UHFFFAOYSA-N

Compound name

2,3-di(propan-2-yl)naphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3513
Patents: 292.1133 Da
Monoisotopic Mass: 4.2
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]+	293.12058	164.3
[M+Na]+	315.10252	172.2
[M-H]-	291.10602	167.7
[M+NH4]+	310.14712	181.1
[M+K]+	331.07646	168.4
[M+H-H2O]+	275.11056	158.7
[M+HCOO]-	337.11150	176.9
[M+CH3COO]-	351.12715	201.2
[M+Na-2H]-	313.08797	165.7
[M]+	292.11275	168.3
[M]-	292.11385	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe