CID 2560586

523980-18-9

Structural Information

Molecular Formula

C₁₂H₁₇FN₂O

SMILES

COC1=C(C=C(C=C1)CN2CCNCC2)F

InChI

InChI=1S/C12H17FN2O/c1-16-12-3-2-10(8-11(12)13)9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3

InChIKey

DOHKJEHZIZZYLD-UHFFFAOYSA-N

Compound name

1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 224.13249 Da
Monoisotopic Mass: 1.2
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]+	225.13977	151.3
[M+Na]+	247.12171	157.2
[M-H]-	223.12521	151.8
[M+NH4]+	242.16631	165.9
[M+K]+	263.09565	153.2
[M+H-H2O]+	207.12975	141.8
[M+HCOO]-	269.13069	167.0
[M+CH3COO]-	283.14634	186.7
[M+Na-2H]-	245.10716	154.9
[M]+	224.13194	145.6
[M]-	224.13304	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe