CID 6857958

Dibenzo(b,e)thiepin-delta(sup 11(6h),gamma)propylamine, n,n,4-trimethyl-, hydrochloride

Structural Information

Molecular Formula
C20H23NS
SMILES
CC1=C2C(=CC=C1)/C(=C\CCN(C)C)/C3=CC=CC=C3CS2
InChI
InChI=1S/C20H23NS/c1-15-8-6-11-19-18(12-7-13-21(2)3)17-10-5-4-9-16(17)14-22-20(15)19/h4-6,8-12H,7,13-14H2,1-3H3/b18-12-
InChIKey
GIJIADXYCFTTJY-PDGQHHTCSA-N
Compound name
(3Z)-N,N-dimethyl-3-(4-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

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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.