PubChemLite - 85223-08-1 (C25H12Cl3N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC3=C(C(=C(C=C3C(=O)N2N1)Cl)Cl)Cl)N=NC4=CC=CC5=C4C(=O)C6=CC=CC=C6C5=O

InChI

InChI=1S/C25H12Cl3N5O3/c1-10-20(24-29-21-14(25(36)33(24)32-10)9-15(26)18(27)19(21)28)31-30-16-8-4-7-13-17(16)23(35)12-6-3-2-5-11(12)22(13)34/h2-9,32H,1H3

InChIKey

NCUBZKJWHZKVJX-UHFFFAOYSA-N

Compound name

1-[(5,6,7-trichloro-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)diazenyl]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]+	536.00783	223.9
[M+Na]+	557.98977	239.1
[M-H]-	533.99327	230.9
[M+NH4]+	553.03437	233.2
[M+K]+	573.96371	230.7
[M+H-H2O]+	517.99781	213.0
[M+HCOO]-	579.99875	228.6
[M+CH3COO]-	594.01440	231.9
[M+Na-2H]-	555.97522	225.6
[M]+	535.00000	233.9
[M]-	535.00110	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.00783

223.9

[M+Na]+

557.98977

239.1

[M-H]-

533.99327

230.9

[M+NH4]+

553.03437

233.2

[M+K]+

573.96371

230.7

[M+H-H2O]+

517.99781

213.0

[M+HCOO]-

579.99875

228.6

[M+CH3COO]-

594.01440

231.9

[M+Na-2H]-

555.97522

225.6

[M]+

535.00000

233.9

[M]-

535.00110

233.9

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

85223-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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