CID 827270

Vufb-12287

Structural Information

Molecular Formula
C19H19FN2S
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=CC(=C4)F
InChI
InChI=1S/C19H19FN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-13-15(20)6-7-16(17)19/h2-7,12-13H,8-11H2,1H3
InChIKey
KKWBALVHTAINIA-UHFFFAOYSA-N
Compound name
1-(2-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1253 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13258 174.4
[M+Na]+ 349.11452 181.5
[M-H]- 325.11802 179.3
[M+NH4]+ 344.15912 187.7
[M+K]+ 365.08846 178.7
[M+H-H2O]+ 309.12256 165.6
[M+HCOO]- 371.12350 183.8
[M+CH3COO]- 385.13915 183.4
[M+Na-2H]- 347.09997 176.4
[M]+ 326.12475 169.5
[M]- 326.12585 169.5
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.