CID 779516

Oprea1_434421

Structural Information

Molecular Formula

C₉H₁₆ClN₅O

SMILES

CCNC1=NC(=NC(=N1)Cl)NC(C)(C)CO

InChI

InChI=1S/C9H16ClN5O/c1-4-11-7-12-6(10)13-8(14-7)15-9(2,3)5-16/h16H,4-5H2,1-3H3,(H2,11,12,13,14,15)

InChIKey

QMTYNRYLLIJMHR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 245.10434 Da
Monoisotopic Mass: 2.0
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]+	246.111616	156.5
[M+Na]+	268.093558	164.6
[M-H]-	244.097064	155.0
[M+NH4]+	263.138163	169.9
[M+K]+	284.067498	160.3
[M+H-H2O]+	228.101600	149.0
[M+HCOO]-	290.102541	171.5
[M+CH3COO]-	304.118191	195.4
[M+Na-2H]-	266.079006	163.7
[M]+	245.10379142	157.9
[M]-	245.10488858	157.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.