CID 6410698

1-(phenylthio)phthalazine

Structural Information

Molecular Formula

C₁₄H₁₀N₂S

SMILES

C1=CC=C(C=C1)SC2=NN=CC3=CC=CC=C32

InChI

InChI=1S/C14H10N2S/c1-2-7-12(8-3-1)17-14-13-9-5-4-6-11(13)10-15-16-14/h1-10H

InChIKey

ZFYCMRGBNKNQOG-UHFFFAOYSA-N

Compound name

1-phenylsulfanylphthalazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.05647 Da
Monoisotopic Mass: 3.6
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]+	239.063746	149.0
[M+Na]+	261.045688	158.9
[M-H]-	237.049194	154.1
[M+NH4]+	256.090293	165.5
[M+K]+	277.019628	152.9
[M+H-H2O]+	221.053730	140.6
[M+HCOO]-	283.054671	165.8
[M+CH3COO]-	297.070321	161.5
[M+Na-2H]-	259.031136	156.8
[M]+	238.05592142	150.5
[M]-	238.05701858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe