CID 130360

R 66703

Structural Information

Molecular Formula

C₁₆H₁₆F₃N₃

SMILES

CC1=NN=C(C=C1)N2CCC(C2)C3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C16H16F3N3/c1-11-5-6-15(21-20-11)22-8-7-13(10-22)12-3-2-4-14(9-12)16(17,18)19/h2-6,9,13H,7-8,10H2,1H3

InChIKey

KTOOXVVTDOFPMM-UHFFFAOYSA-N

Compound name

3-methyl-6-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 307.12964 Da
Monoisotopic Mass: 3.5
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]+	308.13692	170.2
[M+Na]+	330.11886	178.6
[M-H]-	306.12236	172.1
[M+NH4]+	325.16346	182.5
[M+K]+	346.09280	172.4
[M+H-H2O]+	290.12690	157.5
[M+HCOO]-	352.12784	184.2
[M+CH3COO]-	366.14349	179.8
[M+Na-2H]-	328.10431	171.3
[M]+	307.12909	164.2
[M]-	307.13019	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe