CID 88315

73129-34-7

Structural Information

Molecular Formula
C19H21FN2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4F
InChI
InChI=1S/C19H21FN2S/c1-21-9-11-22(12-10-21)17-13-14-5-2-3-8-18(14)23-19-15(17)6-4-7-16(19)20/h2-8,17H,9-13H2,1H3
InChIKey
XPIWEYABFZJECI-UHFFFAOYSA-N
Compound name
1-(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

328.14096 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14824 175.1
[M+Na]+ 351.13018 181.1
[M-H]- 327.13368 179.5
[M+NH4]+ 346.17478 188.1
[M+K]+ 367.10412 178.4
[M+H-H2O]+ 311.13822 166.0
[M+HCOO]- 373.13916 183.0
[M+CH3COO]- 387.15481 183.5
[M+Na-2H]- 349.11563 176.1
[M]+ 328.14041 168.7
[M]- 328.14151 168.7
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.