CID 41463

Pyridate

Structural Information

Molecular Formula

C₁₉H₂₃ClN₂O₂S

SMILES

CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl

InChI

InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3

InChIKey

JTZCTMAVMHRNTR-UHFFFAOYSA-N

Compound name

(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 13
References: 26601
Patents: 378.11688 Da
Monoisotopic Mass: 6.6
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]+	379.12416	187.2
[M+Na]+	401.10610	194.3
[M-H]-	377.10960	190.5
[M+NH4]+	396.15070	198.0
[M+K]+	417.08004	187.4
[M+H-H2O]+	361.11414	178.0
[M+HCOO]-	423.11508	197.2
[M+CH3COO]-	437.13073	214.3
[M+Na-2H]-	399.09155	186.9
[M]+	378.11633	195.1
[M]-	378.11743	195.1

Literature stripe

literature stripe

Patent stripe

patents stripe