CID 6857956

Dibenzo(b,e)thiepin-delta(sup 11(6h),gamma)propylamine, n,n-dimethyl-2-ethyl-, hydrochloride

Structural Information

Molecular Formula
C21H25NS
SMILES
CCC1=CC\2=C(C=C1)SCC3=CC=CC=C3/C2=C/CCN(C)C
InChI
InChI=1S/C21H25NS/c1-4-16-11-12-21-20(14-16)19(10-7-13-22(2)3)18-9-6-5-8-17(18)15-23-21/h5-6,8-12,14H,4,7,13,15H2,1-3H3/b19-10-
InChIKey
QIBJBRRTTQQECA-GRSHGNNSSA-N
Compound name
(3Z)-3-(2-ethyl-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.17078 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.17806 176.9
[M+Na]+ 346.16000 181.8
[M-H]- 322.16350 183.8
[M+NH4]+ 341.20460 193.4
[M+K]+ 362.13394 180.6
[M+H-H2O]+ 306.16804 171.3
[M+HCOO]- 368.16898 191.7
[M+CH3COO]- 382.18463 186.9
[M+Na-2H]- 344.14545 178.6
[M]+ 323.17023 176.9
[M]- 323.17133 176.9
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.