CID 826542

(e)-2,9-difluoro-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin maleate

Structural Information

Molecular Formula
C19H19F2NS
SMILES
CN(C)CC/C=C/1\C2=C(CSC3=C1C=C(C=C3)F)C=CC(=C2)F
InChI
InChI=1S/C19H19F2NS/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19/h4-8,10-11H,3,9,12H2,1-2H3/b16-4+
InChIKey
UKUVYHBUSBKUMK-AYSLTRBKSA-N
Compound name
(3E)-3-(2,9-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 170.6
[M+Na]+ 354.10986 177.2
[M-H]- 330.11336 175.5
[M+NH4]+ 349.15446 187.0
[M+K]+ 370.08380 175.9
[M+H-H2O]+ 314.11790 163.7
[M+HCOO]- 376.11884 184.1
[M+CH3COO]- 390.13449 180.7
[M+Na-2H]- 352.09531 171.9
[M]+ 331.12009 168.6
[M]- 331.12119 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.