CID 10751575

873537-27-0

Structural Information

Molecular Formula

C₁₂H₁₈FN₃

SMILES

CCN1CCN(CC1)C2=C(C=C(C=C2)N)F

InChI

InChI=1S/C12H18FN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3

InChIKey

IRLDCHVGDGNGFK-UHFFFAOYSA-N

Compound name

4-(4-ethylpiperazin-1-yl)-3-fluoroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 223.14848 Da
Monoisotopic Mass: 1.6
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]+	224.15576	152.4
[M+Na]+	246.13770	158.9
[M-H]-	222.14120	154.1
[M+NH4]+	241.18230	167.6
[M+K]+	262.11164	154.8
[M+H-H2O]+	206.14574	142.8
[M+HCOO]-	268.14668	169.8
[M+CH3COO]-	282.16233	192.7
[M+Na-2H]-	244.12315	155.1
[M]+	223.14793	145.9
[M]-	223.14903	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe