CID 3068909

83975-67-1

Structural Information

Molecular Formula
C20H19F4NOS2
SMILES
CN1CCC(CC1)C2C3=C(C=CC(=C3)SC(F)(F)F)SC4=C(O2)C=CC(=C4)F
InChI
InChI=1S/C20H19F4NOS2/c1-25-8-6-12(7-9-25)19-15-11-14(28-20(22,23)24)3-5-17(15)27-18-10-13(21)2-4-16(18)26-19/h2-5,10-12,19H,6-9H2,1H3
InChIKey
HQROLBVCISYESA-UHFFFAOYSA-N
Compound name
4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0844 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09168 188.4
[M+Na]+ 452.07362 194.3
[M-H]- 428.07712 190.4
[M+NH4]+ 447.11822 197.9
[M+K]+ 468.04756 192.6
[M+H-H2O]+ 412.08166 178.9
[M+HCOO]- 474.08260 187.7
[M+CH3COO]- 488.09825 194.9
[M+Na-2H]- 450.05907 187.6
[M]+ 429.08385 181.8
[M]- 429.08495 181.8
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.