PubChemLite - Einecs 274-785-5 (C17H15N3O4S)

Structural Information

Molecular Formula

C₁₇H₁₅N₃O₄S

SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)O)N=NC2=C(C=CC3=CC=CC=C32)O

InChI

InChI=1S/C17H15N3O4S/c1-18-25(23,24)12-7-9-15(21)14(10-12)19-20-17-13-5-3-2-4-11(13)6-8-16(17)22/h2-10,18,21-22H,1H3

InChIKey

NGCSXNLFYKTHOO-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-N-methylbenzenesulfonamide

Related CIDs

2D Structure

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]+	358.08562	177.5
[M+Na]+	380.06756	185.6
[M-H]-	356.07106	185.5
[M+NH4]+	375.11216	190.8
[M+K]+	396.04150	180.9
[M+H-H2O]+	340.07560	169.2
[M+HCOO]-	402.07654	198.0
[M+CH3COO]-	416.09219	218.6
[M+Na-2H]-	378.05301	185.3
[M]+	357.07779	181.1
[M]-	357.07889	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.08562

177.5

[M+Na]+

380.06756

185.6

[M-H]-

356.07106

185.5

[M+NH4]+

375.11216

190.8

[M+K]+

396.04150

180.9

[M+H-H2O]+

340.07560

169.2

[M+HCOO]-

402.07654

198.0

[M+CH3COO]-

416.09219

218.6

[M+Na-2H]-

378.05301

185.3

[M]+

357.07779

181.1

[M]-

357.07889

181.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 274-785-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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