CID 8349

118-03-6

Structural Information

Molecular Formula

C₁₀H₉NO₉S₃

SMILES

C1=C2C=C(C(=CC2=C(C=C1S(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O

InChI

InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

InChIKey

GFPQSWFFPRQEHH-UHFFFAOYSA-N

Compound name

7-aminonaphthalene-1,3,6-trisulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1558
Patents: 382.94394 Da
Monoisotopic Mass: -0.7
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]+	383.95122	178.4
[M+Na]+	405.93316	184.7
[M-H]-	381.93666	176.1
[M+NH4]+	400.97776	187.2
[M+K]+	421.90710	177.9
[M+H-H2O]+	365.94120	173.0
[M+HCOO]-	427.94214	179.3
[M+CH3COO]-	441.95779	205.2
[M+Na-2H]-	403.91861	186.9
[M]+	382.94339	180.3
[M]-	382.94449	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe