PubChemLite - Cwi1-2 (C22H17Cl3N6O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)/C=N/NC(=N/N=C/C2=C(C=CC(=C2)Cl)O)N/N=C\C3=C(C=CC(=C3)Cl)O)O

InChI

InChI=1S/C22H17Cl3N6O3/c23-16-1-4-19(32)13(7-16)10-26-29-22(30-27-11-14-8-17(24)2-5-20(14)33)31-28-12-15-9-18(25)3-6-21(15)34/h1-12,32-34H,(H2,29,30,31)/b26-10-,27-11+,28-12+

InChIKey

ZNYMTTHEJHXHNS-FGORHZQOSA-N

Compound name

1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine

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]+	519.05008	223.8
[M+Na]+	541.03202	230.8
[M-H]-	517.03552	233.0
[M+NH4]+	536.07662	230.9
[M+K]+	557.00596	224.0
[M+H-H2O]+	501.04006	215.3
[M+HCOO]-	563.04100	239.4
[M+CH3COO]-	577.05665	253.4
[M+Na-2H]-	539.01747	225.2
[M]+	518.04225	228.7
[M]-	518.04335	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.05008

223.8

[M+Na]+

541.03202

230.8

[M-H]-

517.03552

233.0

[M+NH4]+

536.07662

230.9

[M+K]+

557.00596

224.0

[M+H-H2O]+

501.04006

215.3

[M+HCOO]-

563.04100

239.4

[M+CH3COO]-

577.05665

253.4

[M+Na-2H]-

539.01747

225.2

[M]+

518.04225

228.7

[M]-

518.04335

228.7

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

Cwi1-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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