CID 3071234

87540-64-5

Structural Information

Molecular Formula

C₁₇H₁₄N₄S

SMILES

CCSC1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=CC=C4

InChI

InChI=1S/C17H14N4S/c1-2-22-17-14-11-7-6-10-13(14)16-19-18-15(21(16)20-17)12-8-4-3-5-9-12/h3-11H,2H2,1H3

InChIKey

RHROWHMFWYLYLZ-UHFFFAOYSA-N

Compound name

6-ethylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 306.0939 Da
Monoisotopic Mass: 3.9
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]+	307.101176	169.6
[M+Na]+	329.083118	182.6
[M-H]-	305.086624	174.0
[M+NH4]+	324.127723	184.1
[M+K]+	345.057058	175.0
[M+H-H2O]+	289.091160	160.4
[M+HCOO]-	351.092101	184.8
[M+CH3COO]-	365.107751	181.2
[M+Na-2H]-	327.068566	174.9
[M]+	306.09335142	175.1
[M]-	306.09444858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe