CID 6433823

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

Structural Information

Molecular Formula
C20H23NS
SMILES
CC1=CC\2=C(C=C1)SCC3=CC=CC=C3/C2=C\CCN(C)C
InChI
InChI=1S/C20H23NS/c1-15-10-11-20-19(13-15)18(9-6-12-21(2)3)17-8-5-4-7-16(17)14-22-20/h4-5,7-11,13H,6,12,14H2,1-3H3/b18-9+
InChIKey
XWRKGMIKFODBDS-GIJQJNRQSA-N
Compound name
(3E)-N,N-dimethyl-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

309.15512 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.16240 172.5
[M+Na]+ 332.14434 177.8
[M-H]- 308.14784 179.6
[M+NH4]+ 327.18894 189.6
[M+K]+ 348.11828 176.9
[M+H-H2O]+ 292.15238 167.1
[M+HCOO]- 354.15332 187.7
[M+CH3COO]- 368.16897 182.9
[M+Na-2H]- 330.12979 174.8
[M]+ 309.15457 172.3
[M]- 309.15567 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe