CID 3055947

Vufb-12326

Structural Information

Molecular Formula
C19H21FN2S
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=CC=CC=C24
InChI
InChI=1S/C19H21FN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3
InChIKey
PICQGXBCTSFNCV-UHFFFAOYSA-N
Compound name
1-(2-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

328.14096 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14824 174.5
[M+Na]+ 351.13018 186.7
[M+NH4]+ 346.17478 183.3
[M+K]+ 367.10412 177.3
[M-H]- 327.13368 178.4
[M+Na-2H]- 349.11563 180.5
[M]+ 328.14041 178.0
[M]- 328.14151 178.0
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.