CID 3016940

55184-48-0

Structural Information

Molecular Formula

C₁₃H₁₄O₃S

SMILES

CC(C)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)O

InChI

InChI=1S/C13H14O3S/c1-9(2)10-7-8-13(17(14,15)16)12-6-4-3-5-11(10)12/h3-9H,1-2H3,(H,14,15,16)

InChIKey

CAXUWDZTZNJQOZ-UHFFFAOYSA-N

Compound name

4-propan-2-ylnaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 250.06636 Da
Monoisotopic Mass: 3.0
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]+	251.07364	153.3
[M+Na]+	273.05558	166.0
[M+NH4]+	268.10018	161.5
[M+K]+	289.02952	158.5
[M-H]-	249.05908	154.7
[M+Na-2H]-	271.04103	158.9
[M]+	250.06581	156.0
[M]-	250.06691	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe