CID 12654

Simeton

Structural Information

Molecular Formula

C₈H₁₅N₅O

SMILES

CCNC1=NC(=NC(=N1)OC)NCC

InChI

InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

InChIKey

HKAMKLBXTLTVCN-UHFFFAOYSA-N

Compound name

2-N,4-N-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6
References: 5270
Patents: 197.12766 Da
Monoisotopic Mass: 1.8
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]+	198.13494	144.3
[M+Na]+	220.11688	152.4
[M-H]-	196.12038	144.3
[M+NH4]+	215.16148	159.5
[M+K]+	236.09082	150.5
[M+H-H2O]+	180.12492	135.6
[M+HCOO]-	242.12586	167.5
[M+CH3COO]-	256.14151	190.7
[M+Na-2H]-	218.10233	152.5
[M]+	197.12711	146.1
[M]-	197.12821	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe