CID 3041990

Vufb10.566

Structural Information

Molecular Formula
C19H20ClFN2S
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=C2C=C(C=C4)F
InChI
InChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-19(13)24-18-5-4-15(21)12-16(17)18/h2-5,11-12,17H,6-10H2,1H3
InChIKey
GPRZDPJGSSBXME-UHFFFAOYSA-N
Compound name
1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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

literature stripe

Patent stripe

patents stripe