CID 684362

3-(2-naphthylsulfonyl)propanoic acid

Structural Information

Molecular Formula

C₁₃H₁₂O₄S

SMILES

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

InChI

InChI=1S/C13H12O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)

InChIKey

OSYQPWIOAFNQLP-UHFFFAOYSA-N

Compound name

3-naphthalen-2-ylsulfonylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 264.04562 Da
Monoisotopic Mass: 0.6
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]+	265.05290	155.6
[M+Na]+	287.03484	167.5
[M+NH4]+	282.07944	163.0
[M+K]+	303.00878	160.3
[M-H]-	263.03834	156.2
[M+Na-2H]-	285.02029	160.9
[M]+	264.04507	157.9
[M]-	264.04617	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe