CID 212085

Brn 0701047

Structural Information

Molecular Formula

C₂₃H₂₅FN₂O

SMILES

CC1=CC2=C(C=C1)NC3=C2CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H25FN2O/c1-16-4-9-21-20(15-16)19-10-13-26(14-11-22(19)25-21)12-2-3-23(27)17-5-7-18(24)8-6-17/h4-9,15,25H,2-3,10-14H2,1H3

InChIKey

OONUSIUXUQOPHJ-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-(9-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 364.1951 Da
Monoisotopic Mass: 4.6
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]+	365.202376	187.9
[M+Na]+	387.184318	194.8
[M-H]-	363.187824	192.4
[M+NH4]+	382.228923	200.4
[M+K]+	403.158258	190.6
[M+H-H2O]+	347.192360	178.9
[M+HCOO]-	409.193301	202.1
[M+CH3COO]-	423.208951	196.4
[M+Na-2H]-	385.169766	188.0
[M]+	364.19455142	184.0
[M]-	364.19564858	184.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe