CID 6857846

Dibenz(b,e)thiepin, 6,11-dihydro-3-chloro-11-(3-(dimethylamino)propylidene)-, succinate

Structural Information

Molecular Formula
C19H20ClNS
SMILES
CN(C)CC/C=C/1\C2=C(C=C(C=C2)Cl)SCC3=CC=CC=C31
InChI
InChI=1S/C19H20ClNS/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-12-15(20)9-10-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3/b17-8-
InChIKey
WRIGYGCLZLNSIV-IUXPMGMMSA-N
Compound name
(3Z)-3-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1005 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10778 174.7
[M+Na]+ 352.08972 181.9
[M-H]- 328.09322 181.7
[M+NH4]+ 347.13432 192.0
[M+K]+ 368.06366 179.8
[M+H-H2O]+ 312.09776 169.7
[M+HCOO]- 374.09870 186.1
[M+CH3COO]- 388.11435 185.3
[M+Na-2H]- 350.07517 177.1
[M]+ 329.09995 176.2
[M]- 329.10105 176.2
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.