CID 439689

Benzoylagmatine

Structural Information

Molecular Formula

C₁₂H₁₈N₄O

SMILES

C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N

InChI

InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)

InChIKey

ZRBMNUPECIGKKJ-UHFFFAOYSA-N

Compound name

N-[4-(diaminomethylideneamino)butyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 234.14806 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

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]+	235.155336	154.4
[M+Na]+	257.137278	157.6
[M-H]-	233.140784	157.7
[M+NH4]+	252.181883	170.7
[M+K]+	273.111218	155.6
[M+H-H2O]+	217.145320	146.2
[M+HCOO]-	279.146261	180.9
[M+CH3COO]-	293.161911	202.6
[M+Na-2H]-	255.122726	158.1
[M]+	234.14751142	150.8
[M]-	234.14860858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe