PubChemLite - 7-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid (C19H14N4O7S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)C(=O)NNC2=O

InChI

InChI=1S/C19H14N4O7S/c24-15-8-11(31(28,29)30)7-9-6-10(4-5-12(9)15)20-19(27)21-14-3-1-2-13-16(14)18(26)23-22-17(13)25/h1-8,24H,(H,22,25)(H,23,26)(H2,20,21,27)(H,28,29,30)

InChIKey

ZPZXVZGVPYKPAG-UHFFFAOYSA-N

Compound name

7-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid

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]+	443.06560	194.7
[M+Na]+	465.04754	203.4
[M-H]-	441.05104	196.5
[M+NH4]+	460.09214	199.9
[M+K]+	481.02148	197.0
[M+H-H2O]+	425.05558	186.4
[M+HCOO]-	487.05652	205.6
[M+CH3COO]-	501.07217	224.2
[M+Na-2H]-	463.03299	202.9
[M]+	442.05777	196.7
[M]-	442.05887	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.06560

194.7

[M+Na]+

465.04754

203.4

[M-H]-

441.05104

196.5

[M+NH4]+

460.09214

199.9

[M+K]+

481.02148

197.0

[M+H-H2O]+

425.05558

186.4

[M+HCOO]-

487.05652

205.6

[M+CH3COO]-

501.07217

224.2

[M+Na-2H]-

463.03299

202.9

[M]+

442.05777

196.7

[M]-

442.05887

196.7

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

7-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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