CID 168789

Diisopropylbenzenesulphonic acid

Structural Information

Molecular Formula

C₁₂H₁₈O₃S

SMILES

CC(C)C1=C(C(=CC=C1)S(=O)(=O)O)C(C)C

InChI

InChI=1S/C12H18O3S/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4/h5-9H,1-4H3,(H,13,14,15)

InChIKey

DFKNUKQYBKNNMA-UHFFFAOYSA-N

Compound name

2,3-di(propan-2-yl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 213
Patents: 242.09767 Da
Monoisotopic Mass: 2.9
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]+	243.10495	154.7
[M+Na]+	265.08689	165.1
[M+NH4]+	260.13149	161.6
[M+K]+	281.06083	159.3
[M-H]-	241.09039	154.6
[M+Na-2H]-	263.07234	158.4
[M]+	242.09712	156.5
[M]-	242.09822	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe