CID 130013828

Deethylatrazine-aldehyde

Structural Information

Molecular Formula

C₆H₈ClN₅O

SMILES

CC(C=O)NC1=NC(=NC(=N1)N)Cl

InChI

InChI=1S/C6H8ClN5O/c1-3(2-13)9-6-11-4(7)10-5(8)12-6/h2-3H,1H3,(H3,8,9,10,11,12)

InChIKey

ZPXGPJRCFOOFGG-UHFFFAOYSA-N

Compound name

2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]propanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 201.04173 Da
Monoisotopic Mass: 0.8
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]+	202.04901	140.5
[M+Na]+	224.03095	150.0
[M-H]-	200.03445	140.1
[M+NH4]+	219.07555	155.8
[M+K]+	240.00489	146.4
[M+H-H2O]+	184.03899	132.9
[M+HCOO]-	246.03993	158.2
[M+CH3COO]-	260.05558	187.9
[M+Na-2H]-	222.01640	146.9
[M]+	201.04118	141.0
[M]-	201.04228	141.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.