CID 3040672

5h-dibenz(b,f)azepine, 10-(2-(dimethylamino)ethyl)-8-(ethylsulfonyl)-5-methyl-, hydrochloride

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
CCS(=O)(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2CCN(C)C)C
InChI
InChI=1S/C21H26N2O2S/c1-5-26(24,25)18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4/h6-11,14-15H,5,12-13H2,1-4H3
InChIKey
TVDXPQBSTKFKHT-UHFFFAOYSA-N
Compound name
2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

370.1715 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.178776 188.6
[M+Na]+ 393.160718 195.4
[M-H]- 369.164224 195.1
[M+NH4]+ 388.205323 202.2
[M+K]+ 409.134658 195.8
[M+H-H2O]+ 353.168760 181.9
[M+HCOO]- 415.169701 202.5
[M+CH3COO]- 429.185351 223.6
[M+Na-2H]- 391.146166 191.8
[M]+ 370.17095142 192.5
[M]- 370.17204858 192.5
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