CID 135408659

Hydroxysimazine

Structural Information

Molecular Formula

C₇H₁₃N₅O

SMILES

CCNC1=NC(=NC(=O)N1)NCC

InChI

InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)

InChIKey

YQIXRXMOJFQVBV-UHFFFAOYSA-N

Compound name

4,6-bis(ethylamino)-1H-1,3,5-triazin-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 61
Patents: 183.11201 Da
Monoisotopic Mass: -0.3
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]+	184.119286	139.9
[M+Na]+	206.101228	148.2
[M-H]-	182.104734	138.6
[M+NH4]+	201.145833	154.9
[M+K]+	222.075168	145.0
[M+H-H2O]+	166.109270	131.7
[M+HCOO]-	228.110211	162.1
[M+CH3COO]-	242.125861	184.4
[M+Na-2H]-	204.086676	148.0
[M]+	183.11146142	138.7
[M]-	183.11255858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe