CID 16074540

Chembl218016

Structural Information

Molecular Formula

C₁₅H₁₇ClN₄O₂

SMILES

CC(=CCOC1=C(C=CC(=C1)NC2=NC(=NC=N2)OC)Cl)C

InChI

InChI=1S/C15H17ClN4O2/c1-10(2)6-7-22-13-8-11(4-5-12(13)16)19-14-17-9-18-15(20-14)21-3/h4-6,8-9H,7H2,1-3H3,(H,17,18,19,20)

InChIKey

NIDCGALFPJJYTI-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methoxy-1,3,5-triazin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 320.104 Da
Monoisotopic Mass: 4.3
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]+	321.11128	173.2
[M+Na]+	343.09322	181.8
[M-H]-	319.09672	175.8
[M+NH4]+	338.13782	184.1
[M+K]+	359.06716	176.3
[M+H-H2O]+	303.10126	163.2
[M+HCOO]-	365.10220	189.1
[M+CH3COO]-	379.11785	208.6
[M+Na-2H]-	341.07867	177.5
[M]+	320.10345	178.0
[M]-	320.10455	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe