CID 34221

Naphthalenesulfonic acid, (1-methylethyl)-, sodium salt

Structural Information

Molecular Formula

C₁₃H₁₄O₃S

SMILES

CC(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O

InChI

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

InChIKey

QJLACXXJNPNCQK-UHFFFAOYSA-N

Compound name

5-propan-2-ylnaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 537
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]+	251.073636	152.1
[M+Na]+	273.055578	161.0
[M-H]-	249.059084	155.9
[M+NH4]+	268.100183	170.5
[M+K]+	289.029518	157.2
[M+H-H2O]+	233.063620	146.9
[M+HCOO]-	295.064561	167.0
[M+CH3COO]-	309.080211	190.1
[M+Na-2H]-	271.041026	156.7
[M]+	250.06581142	155.4
[M]-	250.06690858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe