CID 827307

(e)-9-fluoro-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrogen maleate

Structural Information

Molecular Formula
C19H20FNS
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2SCC3=C1C=C(C=C3)F
InChI
InChI=1S/C19H20FNS/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(20)12-18(14)16/h3-4,6-10,12H,5,11,13H2,1-2H3/b16-7-
InChIKey
BJWIODCFNLUSQT-APSNUPSMSA-N
Compound name
(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

313.13004 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13732 169.5
[M+Na]+ 336.11926 175.3
[M-H]- 312.12276 175.4
[M+NH4]+ 331.16386 186.4
[M+K]+ 352.09320 174.2
[M+H-H2O]+ 296.12730 163.3
[M+HCOO]- 358.12824 184.0
[M+CH3COO]- 372.14389 179.8
[M+Na-2H]- 334.10471 171.8
[M]+ 313.12949 168.0
[M]- 313.13059 168.0
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

patents stripe