CID 3040670

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

Structural Information

Molecular Formula
C21H26N2S
SMILES
CCSC1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2CCN(C)C)C
InChI
InChI=1S/C21H26N2S/c1-5-24-18-10-11-21-19(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
BMLPOIHSUCFWKS-UHFFFAOYSA-N
Compound name
2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

338.18167 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 181.1
[M+Na]+ 361.17089 187.6
[M-H]- 337.17439 187.3
[M+NH4]+ 356.21549 196.2
[M+K]+ 377.14483 186.9
[M+H-H2O]+ 321.17893 174.1
[M+HCOO]- 383.17987 195.8
[M+CH3COO]- 397.19552 191.1
[M+Na-2H]- 359.15634 183.1
[M]+ 338.18112 184.0
[M]- 338.18222 184.0
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