PubChemLite - 62346-00-3 (C18H16N3O11PS2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC(=CC=C3)P(=O)(O)O)S(=O)(=O)O

InChI

InChI=1S/C18H16N3O11PS2/c1-9(22)19-14-8-13(34(27,28)29)5-10-6-15(35(30,31)32)17(18(23)16(10)14)21-20-11-3-2-4-12(7-11)33(24,25)26/h2-8,23H,1H3,(H,19,22)(H2,24,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

RXJPLRCBOFBATC-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-3-[(3-phosphonophenyl)diazenyl]naphthalene-2,7-disulfonic 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]+	546.00368	204.2
[M+Na]+	567.98562	206.2
[M-H]-	543.98912	205.0
[M+NH4]+	563.03022	206.3
[M+K]+	583.95956	204.8
[M+H-H2O]+	527.99366	193.7
[M+HCOO]-	589.99460	216.8
[M+CH3COO]-	604.01025	244.6
[M+Na-2H]-	565.97107	213.4
[M]+	544.99585	208.4
[M]-	544.99695	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.00368

204.2

[M+Na]+

567.98562

206.2

[M-H]-

543.98912

205.0

[M+NH4]+

563.03022

206.3

[M+K]+

583.95956

204.8

[M+H-H2O]+

527.99366

193.7

[M+HCOO]-

589.99460

216.8

[M+CH3COO]-

604.01025

244.6

[M+Na-2H]-

565.97107

213.4

[M]+

544.99585

208.4

[M]-

544.99695

208.4

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

62346-00-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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