PubChemLite - 126389-59-1 (C18H21Cl2N5O2)

Structural Information

Molecular Formula

SMILES

C/C(=N\N=C\C1=CC=CO1)/C(=NC2=CC=C(C=C2)N(CCCl)CCCl)NO

InChI

InChI=1S/C18H21Cl2N5O2/c1-14(23-21-13-17-3-2-12-27-17)18(24-26)22-15-4-6-16(7-5-15)25(10-8-19)11-9-20/h2-7,12-13,26H,8-11H2,1H3,(H,22,24)/b21-13+,23-14+

InChIKey

MGRKHDOBPJUTPJ-WFTGYDCDSA-N

Compound name

(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide

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]+	410.11452	205.7
[M+Na]+	432.09646	209.4
[M-H]-	408.09996	215.3
[M+NH4]+	427.14106	217.9
[M+K]+	448.07040	205.9
[M+H-H2O]+	392.10450	196.5
[M+HCOO]-	454.10544	226.0
[M+CH3COO]-	468.12109	236.6
[M+Na-2H]-	430.08191	207.0
[M]+	409.10669	212.0
[M]-	409.10779	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.11452

205.7

[M+Na]+

432.09646

209.4

[M-H]-

408.09996

215.3

[M+NH4]+

427.14106

217.9

[M+K]+

448.07040

205.9

[M+H-H2O]+

392.10450

196.5

[M+HCOO]-

454.10544

226.0

[M+CH3COO]-

468.12109

236.6

[M+Na-2H]-

430.08191

207.0

[M]+

409.10669

212.0

[M]-

409.10779

212.0

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

126389-59-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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