PubChemLite - Einecs 267-696-8 (C34H28Cl2N2O2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C=CC=C2NC3=C4C(=C(C=C3)NC5=CC=CC6=C5CCCC6)C(=O)C7=CC(=C(C=C7C4=O)Cl)Cl

InChI

InChI=1S/C34H28Cl2N2O2/c35-25-17-23-24(18-26(25)36)34(40)32-30(38-28-14-6-10-20-8-2-4-12-22(20)28)16-15-29(31(32)33(23)39)37-27-13-5-9-19-7-1-3-11-21(19)27/h5-6,9-10,13-18,37-38H,1-4,7-8,11-12H2

InChIKey

MKOPRQXPAAQPSE-UHFFFAOYSA-N

Compound name

6,7-dichloro-1,4-bis(5,6,7,8-tetrahydronaphthalen-1-ylamino)anthracene-9,10-dione

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]+	567.16008	232.2
[M+Na]+	589.14202	238.3
[M-H]-	565.14552	241.5
[M+NH4]+	584.18662	239.9
[M+K]+	605.11596	228.8
[M+H-H2O]+	549.15006	219.5
[M+HCOO]-	611.15100	234.8
[M+CH3COO]-	625.16665	236.9
[M+Na-2H]-	587.12747	232.1
[M]+	566.15225	230.9
[M]-	566.15335	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.16008

232.2

[M+Na]+

589.14202

238.3

[M-H]-

565.14552

241.5

[M+NH4]+

584.18662

239.9

[M+K]+

605.11596

228.8

[M+H-H2O]+

549.15006

219.5

[M+HCOO]-

611.15100

234.8

[M+CH3COO]-

625.16665

236.9

[M+Na-2H]-

587.12747

232.1

[M]+

566.15225

230.9

[M]-

566.15335

230.9

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

Einecs 267-696-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe