CID 6857902

3,8-difluoro-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin fumarate

Structural Information

Molecular Formula
C19H19F2NS
SMILES
CN(C)CC/C=C\1/C2=C(CSC3=C1C=CC(=C3)F)C=C(C=C2)F
InChI
InChI=1S/C19H19F2NS/c1-22(2)9-3-4-17-16-7-5-14(20)10-13(16)12-23-19-11-15(21)6-8-18(17)19/h4-8,10-11H,3,9,12H2,1-2H3/b17-4-
InChIKey
XXVJJLAIXHGZMB-INGKJJEOSA-N
Compound name
(3Z)-3-(3,8-difluoro-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

331.12064 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12792 168.5
[M+Na]+ 354.10986 178.7
[M+NH4]+ 349.15446 176.4
[M+K]+ 370.08380 170.1
[M-H]- 330.11336 170.5
[M+Na-2H]- 352.09531 173.4
[M]+ 331.12009 171.0
[M]- 331.12119 171.0
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

No patent data available for this compound.