1-(4-methoxycarbonylphenylimino)-2-phenyl-3-(4-carboxyphenylamino)indene potassium salt (C30H24N2O4)

Structural Information

Molecular Formula

SMILES

CC1(CC=C(C=C1)N=C2C3=CC=CC=C3C(=C2C4=CC=CC=C4)NC5=CC=C(C=C5)C(=O)O)C(=O)O

InChI

InChI=1S/C30H24N2O4/c1-30(29(35)36)17-15-22(16-18-30)32-27-24-10-6-5-9-23(24)26(25(27)19-7-3-2-4-8-19)31-21-13-11-20(12-14-21)28(33)34/h2-17,31H,18H2,1H3,(H,33,34)(H,35,36)

InChIKey

TVHCQIGUKXMFBS-UHFFFAOYSA-N

Compound name

4-[[3-(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)imino-2-phenylinden-1-yl]amino]benzoic 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]+	477.180876	214.7
[M+Na]+	499.162818	219.6
[M-H]-	475.166324	227.0
[M+NH4]+	494.207423	224.5
[M+K]+	515.136758	213.5
[M+H-H2O]+	459.170860	204.1
[M+HCOO]-	521.171801	234.5
[M+CH3COO]-	535.187451	222.5
[M+Na-2H]-	497.148266	214.8
[M]+	476.17305142	213.4
[M]-	476.17414858	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.180876

214.7

[M+Na]+

499.162818

219.6

[M-H]-

475.166324

227.0

[M+NH4]+

494.207423

224.5

[M+K]+

515.136758

213.5

[M+H-H2O]+

459.170860

204.1

[M+HCOO]-

521.171801

234.5

[M+CH3COO]-

535.187451

222.5

[M+Na-2H]-

497.148266

214.8

[M]+

476.17305142

213.4

[M]-

476.17414858

213.4

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

1-(4-methoxycarbonylphenylimino)-2-phenyl-3-(4-carboxyphenylamino)indene potassium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe