CID 6433785

Trans-n,2-dimethyldibenzo(b,e)thiepin(sup 11(6h),gamma)-propylamine hydrochloride

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]+ 296.14675 168.5
[M+Na]+ 318.12869 174.1
[M-H]- 294.13219 174.4
[M+NH4]+ 313.17329 185.5
[M+K]+ 334.10263 172.1
[M+H-H2O]+ 278.13673 163.4
[M+HCOO]- 340.13767 183.5
[M+CH3COO]- 354.15332 178.8
[M+Na-2H]- 316.11414 171.8
[M]+ 295.13892 166.8
[M]- 295.14002 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.