CID 3239884

Chembl268356

Structural Information

Molecular Formula

C₁₄H₁₉N₅O₂

SMILES

CCOC(=O)C1=CC(=CC=C1)N2C(=NC(=NC2(C)C)N)N

InChI

InChI=1S/C14H19N5O2/c1-4-21-11(20)9-6-5-7-10(8-9)19-13(16)17-12(15)18-14(19,2)3/h5-8H,4H2,1-3H3,(H4,15,16,17,18)

InChIKey

KOIZYLPTQAKUHQ-UHFFFAOYSA-N

Compound name

ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 0
Patents: 289.15387 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]+	290.161146	169.0
[M+Na]+	312.143088	177.6
[M-H]-	288.146594	171.7
[M+NH4]+	307.187693	181.9
[M+K]+	328.117028	174.0
[M+H-H2O]+	272.151130	159.9
[M+HCOO]-	334.152071	188.4
[M+CH3COO]-	348.167721	207.3
[M+Na-2H]-	310.128536	172.3
[M]+	289.15332142	168.3
[M]-	289.15441858	168.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.