CID 21486292

147152-82-7

Structural Information

Molecular Formula

C₁₄H₁₃NO₅S

SMILES

CC(=O)CC(=O)NC1=CC=CC2=C1C=CC=C2S(=O)(=O)O

InChI

InChI=1S/C14H13NO5S/c1-9(16)8-14(17)15-12-6-2-5-11-10(12)4-3-7-13(11)21(18,19)20/h2-7H,8H2,1H3,(H,15,17)(H,18,19,20)

InChIKey

GBFHQXWXTGGBHF-UHFFFAOYSA-N

Compound name

5-(3-oxobutanoylamino)naphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 19
Patents: 307.05145 Da
Monoisotopic Mass: 1.5
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]+	308.058726	164.8
[M+Na]+	330.040668	171.9
[M-H]-	306.044174	167.9
[M+NH4]+	325.085273	179.8
[M+K]+	346.014608	168.4
[M+H-H2O]+	290.048710	158.6
[M+HCOO]-	352.049651	179.8
[M+CH3COO]-	366.065301	201.2
[M+Na-2H]-	328.026116	168.9
[M]+	307.05090142	168.2
[M]-	307.05199858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe