CID 16228156

1181457-89-5

Structural Information

Molecular Formula

C₁₂H₁₅FN₂O

SMILES

CC1=C(C=C(C=C1)C(=O)N2CCNCC2)F

InChI

InChI=1S/C12H15FN2O/c1-9-2-3-10(8-11(9)13)12(16)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3

InChIKey

WSCWBOGWEMADSQ-UHFFFAOYSA-N

Compound name

(3-fluoro-4-methylphenyl)-piperazin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 222.11684 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]+	223.124116	150.5
[M+Na]+	245.106058	156.4
[M-H]-	221.109564	151.1
[M+NH4]+	240.150663	165.1
[M+K]+	261.079998	152.3
[M+H-H2O]+	205.114100	141.3
[M+HCOO]-	267.115041	165.3
[M+CH3COO]-	281.130691	186.1
[M+Na-2H]-	243.091506	152.9
[M]+	222.11629142	143.4
[M]-	222.11738858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe