CID 2813626

Maybridge4_001508

Structural Information

Molecular Formula

C₁₇H₁₂Cl₂N₆S

SMILES

C1=CC=C(C=C1)N2C(=C(C=N2)C3=NNC(=S)N3C4=C(C=C(C=C4)Cl)Cl)N

InChI

InChI=1S/C17H12Cl2N6S/c18-10-6-7-14(13(19)8-10)24-16(22-23-17(24)26)12-9-21-25(15(12)20)11-4-2-1-3-5-11/h1-9H,20H2,(H,23,26)

InChIKey

FABDHZNNMSHHSK-UHFFFAOYSA-N

Compound name

3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 0
Patents: 402.02213 Da
Monoisotopic Mass: 4.1
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]+	403.029406	189.9
[M+Na]+	425.011348	204.4
[M-H]-	401.014854	196.7
[M+NH4]+	420.055953	199.2
[M+K]+	440.985288	193.9
[M+H-H2O]+	385.019390	180.2
[M+HCOO]-	447.020331	196.6
[M+CH3COO]-	461.035981	199.7
[M+Na-2H]-	422.996796	186.5
[M]+	402.02158142	194.2
[M]-	402.02267858	194.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.