CID 3015216

25321-28-2

Structural Information

Molecular Formula

C₁₈H₃₀O₃S

SMILES

CC(C)CC(C)CC(C)CC(C)C1=CC=CC=C1S(=O)(=O)O

InChI

InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-8-6-7-9-18(17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)

InChIKey

RGAKRGIRMXFGMG-UHFFFAOYSA-N

Compound name

2-(4,6,8-trimethylnonan-2-yl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 326.19156 Da
Monoisotopic Mass: 5.8
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]+	327.198836	178.1
[M+Na]+	349.180778	181.5
[M-H]-	325.184284	179.4
[M+NH4]+	344.225383	191.8
[M+K]+	365.154718	178.5
[M+H-H2O]+	309.188820	171.8
[M+HCOO]-	371.189761	188.2
[M+CH3COO]-	385.205411	208.8
[M+Na-2H]-	347.166226	174.1
[M]+	326.19101142	181.9
[M]-	326.19210858	181.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe