CID 3040808

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

0
Patents

324.16602 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17330 177.1
[M+Na]+ 347.15524 184.0
[M-H]- 323.15874 182.2
[M+NH4]+ 342.19984 192.2
[M+K]+ 363.12918 182.2
[M+H-H2O]+ 307.16328 170.5
[M+HCOO]- 369.16422 191.8
[M+CH3COO]- 383.17987 187.1
[M+Na-2H]- 345.14069 180.3
[M]+ 324.16547 178.7
[M]- 324.16657 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe