PubChemLite - Indoferron (C18H16Br2N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)N=C2C=C(C(=O)C(=C2)Br)Br

InChI

InChI=1S/C18H16Br2N2O6/c1-9-2-11(21-12-4-13(19)18(28)14(20)5-12)3-10(17(9)27)6-22(7-15(23)24)8-16(25)26/h2-5,27H,6-8H2,1H3,(H,23,24)(H,25,26)

InChIKey

DHAYDAWXUHTHPV-UHFFFAOYSA-N

Compound name

2-[carboxymethyl-[[5-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-hydroxy-3-methylphenyl]methyl]amino]acetic 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]+	514.94478	184.4
[M+Na]+	536.92672	190.7
[M-H]-	512.93022	191.3
[M+NH4]+	531.97132	194.4
[M+K]+	552.90066	175.4
[M+H-H2O]+	496.93476	187.8
[M+HCOO]-	558.93570	196.8
[M+CH3COO]-	572.95135	237.8
[M+Na-2H]-	534.91217	183.7
[M]+	513.93695	218.3
[M]-	513.93805	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.94478

184.4

[M+Na]+

536.92672

190.7

[M-H]-

512.93022

191.3

[M+NH4]+

531.97132

194.4

[M+K]+

552.90066

175.4

[M+H-H2O]+

496.93476

187.8

[M+HCOO]-

558.93570

196.8

[M+CH3COO]-

572.95135

237.8

[M+Na-2H]-

534.91217

183.7

[M]+

513.93695

218.3

[M]-

513.93805

218.3

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

Indoferron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe