CID 3041832

8-(ethylthio)-n,n,5-trimethyl-10,11-dihydro-5h-dibenz(b,f)azepine-10-ethanamine

Structural Information

Molecular Formula
C21H28N2S
SMILES
CCSC1=CC2=C(C=C1)N(C3=CC=CC=C3CC2CCN(C)C)C
InChI
InChI=1S/C21H28N2S/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/h6-11,15-16H,5,12-14H2,1-4H3
InChIKey
TXHDGHFTJLBAOT-UHFFFAOYSA-N
Compound name
2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.19733 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.20461 181.5
[M+Na]+ 363.18655 187.0
[M-H]- 339.19005 187.3
[M+NH4]+ 358.23115 196.4
[M+K]+ 379.16049 186.4
[M+H-H2O]+ 323.19459 174.4
[M+HCOO]- 385.19553 194.9
[M+CH3COO]- 399.21118 191.0
[M+Na-2H]- 361.17200 182.6
[M]+ 340.19678 183.1
[M]- 340.19788 183.1
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

No patent data available for this compound.