CID 6850

Badische acid

Structural Information

Molecular Formula

C₁₀H₉NO₃S

SMILES

C1=CC2=C(C=C(C=C2)N)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C10H9NO3S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6H,11H2,(H,12,13,14)

InChIKey

FYVOTMMSGKWFPK-UHFFFAOYSA-N

Compound name

7-aminonaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 676
Patents: 223.03032 Da
Monoisotopic Mass: 1.2
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]+	224.037596	143.2
[M+Na]+	246.019538	152.9
[M-H]-	222.023044	146.7
[M+NH4]+	241.064143	162.1
[M+K]+	261.993478	148.5
[M+H-H2O]+	206.027580	138.0
[M+HCOO]-	268.028521	160.4
[M+CH3COO]-	282.044171	184.7
[M+Na-2H]-	244.004986	149.8
[M]+	223.02977142	144.2
[M]-	223.03086858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe