CID 3054168

Compound 123330

Structural Information

Molecular Formula
C21H25FN2S
SMILES
CCC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC(=C3)F
InChI
InChI=1S/C21H25FN2S/c1-3-15-4-7-20-18(12-15)19(24-10-8-23(2)9-11-24)13-16-5-6-17(22)14-21(16)25-20/h4-7,12,14,19H,3,8-11,13H2,1-2H3
InChIKey
QAWPLLCAZZUCCZ-UHFFFAOYSA-N
Compound name
1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

356.17224 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17952 183.8
[M+Na]+ 379.16146 189.7
[M-H]- 355.16496 188.2
[M+NH4]+ 374.20606 196.0
[M+K]+ 395.13540 186.8
[M+H-H2O]+ 339.16950 174.5
[M+HCOO]- 401.17044 191.1
[M+CH3COO]- 415.18609 191.7
[M+Na-2H]- 377.14691 183.2
[M]+ 356.17169 178.4
[M]- 356.17279 178.4
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

patents stripe