CID 32128

23901-25-9

Structural Information

Molecular Formula

C₂₃H₂₅FN₂O

SMILES

CN1C2=C(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C41

InChI

InChI=1S/C23H25FN2O/c1-25-21-6-3-2-5-19(21)20-12-15-26(16-13-22(20)25)14-4-7-23(27)17-8-10-18(24)11-9-17/h2-3,5-6,8-11H,4,7,12-16H2,1H3

InChIKey

COBOQMFLVSGTKZ-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-(6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 364.1951 Da
Monoisotopic Mass: 4.1
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	195.1
[M-H]-	363.187824	193.6
[M+NH4]+	382.228923	200.9
[M+K]+	403.158258	191.5
[M+H-H2O]+	347.192360	178.5
[M+HCOO]-	409.193301	203.4
[M+CH3COO]-	423.208951	196.9
[M+Na-2H]-	385.169766	188.2
[M]+	364.19455142	185.5
[M]-	364.19564858	185.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe