PubChemLite - Dtxsid90888435 (C25H13Cl2N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC3=C(C=C(C=C3Cl)Cl)C(=O)N2N1)N=NC4=CC=CC5=C4C(=O)C6=CC=CC=C6C5=O

InChI

InChI=1S/C25H13Cl2N5O3/c1-11-20(24-28-21-16(25(35)32(24)31-11)9-12(26)10-17(21)27)30-29-18-8-4-7-15-19(18)23(34)14-6-3-2-5-13(14)22(15)33/h2-10,31H,1H3

InChIKey

OOWAWKKKXJSMTD-UHFFFAOYSA-N

Compound name

1-[(5,7-dichloro-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]+	502.04683	218.4
[M+Na]+	524.02877	233.2
[M-H]-	500.03227	226.7
[M+NH4]+	519.07337	228.7
[M+K]+	540.00271	224.2
[M+H-H2O]+	484.03681	207.0
[M+HCOO]-	546.03775	228.4
[M+CH3COO]-	560.05340	227.4
[M+Na-2H]-	522.01422	222.0
[M]+	501.03900	227.6
[M]-	501.04010	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.04683

218.4

[M+Na]+

524.02877

233.2

[M-H]-

500.03227

226.7

[M+NH4]+

519.07337

228.7

[M+K]+

540.00271

224.2

[M+H-H2O]+

484.03681

207.0

[M+HCOO]-

546.03775

228.4

[M+CH3COO]-

560.05340

227.4

[M+Na-2H]-

522.01422

222.0

[M]+

501.03900

227.6

[M]-

501.04010

227.6

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

Dtxsid90888435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe