CID 43517

Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-2,3-dimethoxy-n-methyl-, hydrochloride

Structural Information

Molecular Formula
C17H19NO2S
SMILES
CNC1CC2=CC(=C(C=C2SC3=CC=CC=C13)OC)OC
InChI
InChI=1S/C17H19NO2S/c1-18-13-8-11-9-14(19-2)15(20-3)10-17(11)21-16-7-5-4-6-12(13)16/h4-7,9-10,13,18H,8H2,1-3H3
InChIKey
ZGRXNASCHPJSHC-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.11365 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.12093 167.2
[M+Na]+ 324.10287 173.6
[M-H]- 300.10637 173.7
[M+NH4]+ 319.14747 184.1
[M+K]+ 340.07681 174.2
[M+H-H2O]+ 284.11091 162.1
[M+HCOO]- 346.11185 183.0
[M+CH3COO]- 360.12750 178.2
[M+Na-2H]- 322.08832 171.2
[M]+ 301.11310 168.6
[M]- 301.11420 168.6
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.