CID 3055921

Vufb-12491

Structural Information

Molecular Formula
C19H20ClFN2S
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC=C4F
InChI
InChI=1S/C19H20ClFN2S/c1-22-7-9-23(10-8-22)17-12-13-11-14(20)5-6-18(13)24-19-15(17)3-2-4-16(19)21/h2-6,11,17H,7-10,12H2,1H3
InChIKey
IKXXECKUUBDKNV-UHFFFAOYSA-N
Compound name
1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-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 180.4
[M+Na]+ 385.09122 188.5
[M-H]- 361.09472 184.8
[M+NH4]+ 380.13582 193.4
[M+K]+ 401.06516 185.0
[M+H-H2O]+ 345.09926 171.4
[M+HCOO]- 407.10020 184.2
[M+CH3COO]- 421.11585 188.9
[M+Na-2H]- 383.07667 180.5
[M]+ 362.10145 176.5
[M]- 362.10255 176.5
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.