PubChemLite - Chembl125945 (C17H26Br2N6O3)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1Br)OCCCN)Br)C/C(=N\O)/C(=O)NCCCCN=C(N)N

InChI

InChI=1S/C17H26Br2N6O3/c18-12-8-11(9-13(19)15(12)28-7-3-4-20)10-14(25-27)16(26)23-5-1-2-6-24-17(21)22/h8-9,27H,1-7,10,20H2,(H,23,26)(H4,21,22,24)/b25-14+

InChIKey

YAHZGPUMPHDGAC-AFUMVMLFSA-N

Compound name

(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide

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]+	521.05061	192.1
[M+Na]+	543.03255	194.6
[M-H]-	519.03605	195.9
[M+NH4]+	538.07715	200.7
[M+K]+	559.00649	176.5
[M+H-H2O]+	503.04059	190.3
[M+HCOO]-	565.04153	207.3
[M+CH3COO]-	579.05718	248.2
[M+Na-2H]-	541.01800	190.4
[M]+	520.04278	221.5
[M]-	520.04388	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.05061

192.1

[M+Na]+

543.03255

194.6

[M-H]-

519.03605

195.9

[M+NH4]+

538.07715

200.7

[M+K]+

559.00649

176.5

[M+H-H2O]+

503.04059

190.3

[M+HCOO]-

565.04153

207.3

[M+CH3COO]-

579.05718

248.2

[M+Na-2H]-

541.01800

190.4

[M]+

520.04278

221.5

[M]-

520.04388

221.5

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

Chembl125945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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