PubChemLite - Neoprontosil (C18H16N4O10S3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=C2C=C(C(=C(C2=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H16N4O10S3/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

RALNLQYPLYWQRT-UHFFFAOYSA-N

Compound name

6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)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]+	545.01015	214.5
[M+Na]+	566.99209	217.1
[M-H]-	542.99559	216.3
[M+NH4]+	562.03669	216.6
[M+K]+	582.96603	211.7
[M+H-H2O]+	527.00013	206.0
[M+HCOO]-	589.00107	218.8
[M+CH3COO]-	603.01672	247.3
[M+Na-2H]-	564.97754	226.6
[M]+	544.00232	217.4
[M]-	544.00342	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.01015

214.5

[M+Na]+

566.99209

217.1

[M-H]-

542.99559

216.3

[M+NH4]+

562.03669

216.6

[M+K]+

582.96603

211.7

[M+H-H2O]+

527.00013

206.0

[M+HCOO]-

589.00107

218.8

[M+CH3COO]-

603.01672

247.3

[M+Na-2H]-

564.97754

226.6

[M]+

544.00232

217.4

[M]-

544.00342

217.4

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

Neoprontosil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe