CID 3049056

Vufb-12327

Structural Information

Molecular Formula
C20H23FN2S
SMILES
CC1=CC2=C(C=C1F)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C20H23FN2S/c1-14-11-16-18(23-9-7-22(2)8-10-23)12-15-5-3-4-6-19(15)24-20(16)13-17(14)21/h3-6,11,13,18H,7-10,12H2,1-2H3
InChIKey
WDCMRUBHRJXTRJ-UHFFFAOYSA-N
Compound name
1-(2-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1566 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.16388 179.5
[M+Na]+ 365.14582 191.7
[M+NH4]+ 360.19042 188.1
[M+K]+ 381.11976 182.2
[M-H]- 341.14932 183.4
[M+Na-2H]- 363.13127 184.9
[M]+ 342.15605 183.0
[M]- 342.15715 183.0
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.