PubChemLite - 27703-98-6 (C22H16Cl2N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=NN=C(C2=C1)N/N=C/C3=C(C=CC(=C3)Cl)O)N/N=C/C4=C(C=CC(=C4)Cl)O

InChI

InChI=1S/C22H16Cl2N6O2/c23-15-5-7-19(31)13(9-15)11-25-27-21-17-3-1-2-4-18(17)22(30-29-21)28-26-12-14-10-16(24)6-8-20(14)32/h1-12,31-32H,(H,27,29)(H,28,30)/b25-11+,26-12+

InChIKey

LYNRRHLPROYOSF-KOZSXFMUSA-N

Compound name

4-chloro-2-[(E)-[[4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol

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]+	467.07845	206.9
[M+Na]+	489.06039	216.0
[M-H]-	465.06389	214.4
[M+NH4]+	484.10499	213.8
[M+K]+	505.03433	207.4
[M+H-H2O]+	449.06843	196.0
[M+HCOO]-	511.06937	221.8
[M+CH3COO]-	525.08502	214.9
[M+Na-2H]-	487.04584	213.4
[M]+	466.07062	211.1
[M]-	466.07172	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.07845

206.9

[M+Na]+

489.06039

216.0

[M-H]-

465.06389

214.4

[M+NH4]+

484.10499

213.8

[M+K]+

505.03433

207.4

[M+H-H2O]+

449.06843

196.0

[M+HCOO]-

511.06937

221.8

[M+CH3COO]-

525.08502

214.9

[M+Na-2H]-

487.04584

213.4

[M]+

466.07062

211.1

[M]-

466.07172

211.1

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

27703-98-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe