CID 65925

Ruzadolane

Structural Information

Molecular Formula

C₁₈H₁₉F₂N₅S

SMILES

C1CN(CCN1CCSC2=NN=C3N2C=CC=C3)C4=C(C=C(C=C4)F)F

InChI

InChI=1S/C18H19F2N5S/c19-14-4-5-16(15(20)13-14)24-9-7-23(8-10-24)11-12-26-18-22-21-17-3-1-2-6-25(17)18/h1-6,13H,7-12H2

InChIKey

LOKBLLCVOKCEFR-UHFFFAOYSA-N

Compound name

3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 200
Patents: 375.13293 Da
Monoisotopic Mass: 3.9
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]+	376.140206	185.2
[M+Na]+	398.122148	195.5
[M-H]-	374.125654	186.8
[M+NH4]+	393.166753	194.0
[M+K]+	414.096088	186.9
[M+H-H2O]+	358.130190	172.4
[M+HCOO]-	420.131131	193.9
[M+CH3COO]-	434.146781	193.4
[M+Na-2H]-	396.107596	184.4
[M]+	375.13238142	184.5
[M]-	375.13347858	184.5

Literature stripe

literature stripe

Patent stripe

patents stripe