CID 3055919

Vufb-12429

Structural Information

Molecular Formula
C19H20ClFN2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4F)Cl
InChI
InChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-15(17)11-14(20)12-16(19)21/h2-5,11-12,17H,6-10H2,1H3
InChIKey
GGEDQKAXYGTPBK-UHFFFAOYSA-N
Compound name
1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.102 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10928 179.0
[M+Na]+ 385.09122 192.2
[M+NH4]+ 380.13582 188.0
[M+K]+ 401.06516 182.2
[M-H]- 361.09472 183.0
[M+Na-2H]- 383.07667 184.8
[M]+ 362.10145 182.9
[M]- 362.10255 182.9
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.