CID 44601470

Ml138

Structural Information

Molecular Formula

C₁₉H₁₄Cl₂N₄OS

SMILES

C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2

InChIKey

QDXGAJIGONMOCL-UHFFFAOYSA-N

Compound name

2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 10
Patents: 416.02655 Da
Monoisotopic Mass: 4.3
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]+	417.033826	193.6
[M+Na]+	439.015768	206.8
[M-H]-	415.019274	202.9
[M+NH4]+	434.060373	203.1
[M+K]+	454.989708	199.5
[M+H-H2O]+	399.023810	183.5
[M+HCOO]-	461.024751	201.2
[M+CH3COO]-	475.040401	204.0
[M+Na-2H]-	437.001216	191.1
[M]+	416.02600142	202.8
[M]-	416.02709858	202.8

Literature stripe

literature stripe

Patent stripe

patents stripe