CID 3077006

5h-pyrazolo(3,4-b)pyrazine-5-thione, 1,4-dihydro-1-phenyl-

Structural Information

Molecular Formula

C₁₁H₈N₄S

SMILES

C1=CC=C(C=C1)N2C3=C(C=N2)NC(=S)C=N3

InChI

InChI=1S/C11H8N4S/c16-10-7-12-11-9(14-10)6-13-15(11)8-4-2-1-3-5-8/h1-7H,(H,14,16)

InChIKey

ATVSJHQGKOKJHZ-UHFFFAOYSA-N

Compound name

1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.04697 Da
Monoisotopic Mass: 1.6
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]+	229.054246	146.6
[M+Na]+	251.036188	160.0
[M-H]-	227.039694	149.2
[M+NH4]+	246.080793	162.6
[M+K]+	267.010128	152.9
[M+H-H2O]+	211.044230	138.8
[M+HCOO]-	273.045171	162.8
[M+CH3COO]-	287.060821	159.4
[M+Na-2H]-	249.021636	152.3
[M]+	228.04642142	148.6
[M]-	228.04751858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe