CID 181486

Cyanazine acid

Structural Information

Molecular Formula

C₉H₁₄ClN₅O₂

SMILES

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

InChI

InChI=1S/C9H14ClN5O2/c1-4-11-7-12-6(10)13-8(14-7)15-9(2,3)5(16)17/h4H2,1-3H3,(H,16,17)(H2,11,12,13,14,15)

InChIKey

WYIJTMNAAMADHT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 16
Patents: 259.0836 Da
Monoisotopic Mass: 2.1
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]+	260.090876	157.6
[M+Na]+	282.072818	165.6
[M-H]-	258.076324	156.3
[M+NH4]+	277.117423	170.2
[M+K]+	298.046758	161.8
[M+H-H2O]+	242.080860	150.2
[M+HCOO]-	304.081801	172.1
[M+CH3COO]-	318.097451	197.6
[M+Na-2H]-	280.058266	163.8
[M]+	259.08305142	159.2
[M]-	259.08414858	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe