CID 3071310

2-fluoro-11-(2-(diethylamino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin

Structural Information

Molecular Formula
C20H24FNOS
SMILES
CCN(CC)CCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)F
InChI
InChI=1S/C20H24FNOS/c1-3-22(4-2)11-12-24-20-17-8-6-5-7-15(17)14-23-19-10-9-16(21)13-18(19)20/h5-10,13,20H,3-4,11-12,14H2,1-2H3
InChIKey
WRNNLHCBXVIRFU-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[(2-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

345.15625 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16353 178.1
[M+Na]+ 368.14547 183.1
[M-H]- 344.14897 184.4
[M+NH4]+ 363.19007 192.5
[M+K]+ 384.11941 184.0
[M+H-H2O]+ 328.15351 171.4
[M+HCOO]- 390.15445 191.6
[M+CH3COO]- 404.17010 187.9
[M+Na-2H]- 366.13092 180.7
[M]+ 345.15570 179.4
[M]- 345.15680 179.4
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