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]+ 371.17878 188.6
[M+Na]+ 393.16072 195.4
[M-H]- 369.16422 195.1
[M+NH4]+ 388.20532 202.2
[M+K]+ 409.13466 195.8
[M+H-H2O]+ 353.16876 181.9
[M+HCOO]- 415.16970 202.5
[M+CH3COO]- 429.18535 223.6
[M+Na-2H]- 391.14617 191.8
[M]+ 370.17095 192.5
[M]- 370.17205 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