CID 3071312

87673-19-6

Structural Information

Molecular Formula
C18H20FNOS
SMILES
CN(C)CCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)F
InChI
InChI=1S/C18H20FNOS/c1-20(2)9-10-22-18-15-6-4-3-5-13(15)12-21-17-8-7-14(19)11-16(17)18/h3-8,11,18H,9-10,12H2,1-2H3
InChIKey
RXOBLBSOVQKCMX-UHFFFAOYSA-N
Compound name
2-[(2-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.12497 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13225 169.3
[M+Na]+ 340.11419 175.1
[M-H]- 316.11769 176.0
[M+NH4]+ 335.15879 184.8
[M+K]+ 356.08813 176.4
[M+H-H2O]+ 300.12223 162.9
[M+HCOO]- 362.12317 183.4
[M+CH3COO]- 376.13882 179.9
[M+Na-2H]- 338.09964 172.8
[M]+ 317.12442 170.0
[M]- 317.12552 170.0
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