CID 21119646

Ns00063310

Structural Information

Molecular Formula

C₁₆H₁₃N₃O₃S

SMILES

C1=CC=C(C=C1)N=NC2=C(C3=CC=CC=C3C(=C2)N)S(=O)(=O)O

InChI

InChI=1S/C16H13N3O3S/c17-14-10-15(19-18-11-6-2-1-3-7-11)16(23(20,21)22)13-9-5-4-8-12(13)14/h1-10H,17H2,(H,20,21,22)

InChIKey

VMDPQVVCRAVBDL-UHFFFAOYSA-N

Compound name

4-amino-2-phenyldiazenylnaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 327.06775 Da
Monoisotopic Mass: 3.0
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]+	328.075026	170.6
[M+Na]+	350.056968	179.2
[M-H]-	326.060474	179.4
[M+NH4]+	345.101573	185.4
[M+K]+	366.030908	174.2
[M+H-H2O]+	310.065010	162.3
[M+HCOO]-	372.065951	192.2
[M+CH3COO]-	386.081601	213.7
[M+Na-2H]-	348.042416	178.5
[M]+	327.06720142	172.8
[M]-	327.06829858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe