CID 91864533

Thj-2201

Structural Information

Molecular Formula

C₂₃H₂₁FN₂O

SMILES

C1=CC=C2C(=C1)C=CC=C2C(=O)C3=NN(C4=CC=CC=C43)CCCCCF

InChI

InChI=1S/C23H21FN2O/c24-15-6-1-7-16-26-21-14-5-4-12-20(21)22(25-26)23(27)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2

InChIKey

DULWRYKFTVFPTL-UHFFFAOYSA-N

Compound name

[1-(5-fluoropentyl)indazol-3-yl]-naphthalen-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 9
Patents: 360.1638 Da
Monoisotopic Mass: 5.8
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]+	361.17108	188.4
[M+Na]+	383.15302	197.1
[M-H]-	359.15652	192.8
[M+NH4]+	378.19762	201.8
[M+K]+	399.12696	189.2
[M+H-H2O]+	343.16106	177.0
[M+HCOO]-	405.16200	206.7
[M+CH3COO]-	419.17765	198.1
[M+Na-2H]-	381.13847	191.3
[M]+	360.16325	191.1
[M]-	360.16435	191.1

Literature stripe

literature stripe

Patent stripe

patents stripe