CID 42274

Rmi 61280 maleate

Structural Information

Molecular Formula

C₁₉H₁₉FN₂O

SMILES

CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)F

InChI

InChI=1S/C19H19FN2O/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11H2,1H3

InChIKey

XEXXTDQTPNGWPK-UHFFFAOYSA-N

Compound name

1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.14813 Da
Monoisotopic Mass: 3.7
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]+	311.15541	171.3
[M+Na]+	333.13735	178.7
[M-H]-	309.14085	177.2
[M+NH4]+	328.18195	183.4
[M+K]+	349.11129	177.5
[M+H-H2O]+	293.14539	161.5
[M+HCOO]-	355.14633	184.6
[M+CH3COO]-	369.16198	181.0
[M+Na-2H]-	331.12280	176.2
[M]+	310.14758	166.0
[M]-	310.14868	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe