CID 6433785

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

Structural Information

Molecular Formula
C19H21NS
SMILES
CC1=CC\2=C(C=C1)SCC3=CC=CC=C3/C2=C\CCNC
InChI
InChI=1S/C19H21NS/c1-14-9-10-19-18(12-14)17(8-5-11-20-2)16-7-4-3-6-15(16)13-21-19/h3-4,6-10,12,20H,5,11,13H2,1-2H3/b17-8+
InChIKey
ZHWBZISWDPBKOY-CAOOACKPSA-N
Compound name
(3E)-N-methyl-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.13947 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.146746 168.5
[M+Na]+ 318.128688 174.1
[M-H]- 294.132194 174.4
[M+NH4]+ 313.173293 185.5
[M+K]+ 334.102628 172.1
[M+H-H2O]+ 278.136730 163.4
[M+HCOO]- 340.137671 183.5
[M+CH3COO]- 354.153321 178.8
[M+Na-2H]- 316.114136 171.8
[M]+ 295.13892142 166.8
[M]- 295.14001858 166.8
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.