CID 3040808

5h-dibenz(b,f)azepine, 8-(ethylthio)-10-(2-(methylamino)ethyl)-5-methyl-, fumarate

Structural Information

Molecular Formula

C₂₀H₂₄N₂S

SMILES

CCSC1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2CCNC)C

InChI

InChI=1S/C20H24N2S/c1-4-23-17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3/h5-10,13-14,21H,4,11-12H2,1-3H3

InChIKey

LGLIXYCWNZAVKV-UHFFFAOYSA-N

Compound name

2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 324.16602 Da
Monoisotopic Mass: 4.4
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]+	325.173296	177.1
[M+Na]+	347.155238	184.0
[M-H]-	323.158744	182.2
[M+NH4]+	342.199843	192.2
[M+K]+	363.129178	182.2
[M+H-H2O]+	307.163280	170.5
[M+HCOO]-	369.164221	191.8
[M+CH3COO]-	383.179871	187.1
[M+Na-2H]-	345.140686	180.3
[M]+	324.16547142	178.7
[M]-	324.16656858	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe