CID 3071248

87540-84-9

Structural Information

Molecular Formula

C₁₆H₁₂N₄S

SMILES

CSC1=NN=C2N1N=C(C3=CC=CC=C32)C4=CC=CC=C4

InChI

InChI=1S/C16H12N4S/c1-21-16-18-17-15-13-10-6-5-9-12(13)14(19-20(15)16)11-7-3-2-4-8-11/h2-10H,1H3

InChIKey

ANYDHLGPGKEJLY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 292.07828 Da
Monoisotopic Mass: 3.5
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]+	293.085556	165.3
[M+Na]+	315.067498	178.8
[M-H]-	291.071004	169.9
[M+NH4]+	310.112103	180.4
[M+K]+	331.041438	171.4
[M+H-H2O]+	275.075540	156.3
[M+HCOO]-	337.076481	180.8
[M+CH3COO]-	351.092131	177.4
[M+Na-2H]-	313.052946	171.1
[M]+	292.07773142	170.5
[M]-	292.07882858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe