CID 11970728

83732-67-6

Structural Information

Molecular Formula

C₁₂H₁₁NO₈S₂

SMILES

CC(=O)NC1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C12H11NO8S2/c1-6(14)13-7-4-8-10(22(16,17)18)3-2-9(15)12(8)11(5-7)23(19,20)21/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)

InChIKey

PBRJFOMELXZCDQ-UHFFFAOYSA-N

Compound name

3-acetamido-8-hydroxynaphthalene-1,5-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 360.9926 Da
Monoisotopic Mass: -0.5
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]+	361.999876	172.2
[M+Na]+	383.981818	179.2
[M-H]-	359.985324	172.1
[M+NH4]+	379.026423	183.3
[M+K]+	399.955758	174.6
[M+H-H2O]+	343.989860	166.8
[M+HCOO]-	405.990801	179.1
[M+CH3COO]-	420.006451	204.2
[M+Na-2H]-	381.967266	177.9
[M]+	360.99205142	176.2
[M]-	360.99314858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe