PubChemLite - Basic red 1 (C28H30N2O3)

Structural Information

Molecular Formula

SMILES

CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC

InChI

InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3

InChIKey

IWWWBRIIGAXLCJ-UHFFFAOYSA-N

Compound name

ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate

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]+	443.23293	213.0
[M+Na]+	465.21487	229.1
[M+NH4]+	460.25947	220.5
[M+K]+	481.18881	219.0
[M-H]-	441.21837	221.5
[M+Na-2H]-	463.20032	219.4
[M]+	442.22510	217.9
[M]-	442.22620	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.23293

213.0

[M+Na]+

465.21487

229.1

[M+NH4]+

460.25947

220.5

[M+K]+

481.18881

219.0

[M-H]-

441.21837

221.5

[M+Na-2H]-

463.20032

219.4

[M]+

442.22510

217.9

[M]-

442.22620

217.9

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

Basic red 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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