CID 3071244

1,2,4-triazolo(3,4-a)phthalazine, 8-chloro-3-ethoxy-6-phenyl-

Structural Information

Molecular Formula

C₁₇H₁₃ClN₄O

SMILES

CCOC1=NN=C2N1N=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4

InChI

InChI=1S/C17H13ClN4O/c1-2-23-17-20-19-16-13-9-8-12(18)10-14(13)15(21-22(16)17)11-6-4-3-5-7-11/h3-10H,2H2,1H3

InChIKey

VEUOZDOMYGKJBP-UHFFFAOYSA-N

Compound name

8-chloro-3-ethoxy-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 324.0778 Da
Monoisotopic Mass: 4.0
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]+	325.085076	174.6
[M+Na]+	347.067018	187.7
[M-H]-	323.070524	178.5
[M+NH4]+	342.111623	188.1
[M+K]+	363.040958	179.9
[M+H-H2O]+	307.075060	163.7
[M+HCOO]-	369.076001	189.3
[M+CH3COO]-	383.091651	185.9
[M+Na-2H]-	345.052466	181.0
[M]+	324.07725142	181.1
[M]-	324.07834858	181.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe