CID 11834804

91528-28-8

Structural Information

Molecular Formula
C22H27FN2S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=C(C=C3)F
InChI
InChI=1S/C22H27FN2S/c1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22/h4-7,12-13,15,20H,8-11,14H2,1-3H3
InChIKey
GHDSDYSYYYIRMX-UHFFFAOYSA-N
Compound name
1-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1879 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19518 186.9
[M+Na]+ 393.17712 192.0
[M-H]- 369.18062 191.2
[M+NH4]+ 388.22172 198.5
[M+K]+ 409.15106 189.5
[M+H-H2O]+ 353.18516 177.7
[M+HCOO]- 415.18610 192.8
[M+CH3COO]- 429.20175 194.3
[M+Na-2H]- 391.16257 185.0
[M]+ 370.18735 181.3
[M]- 370.18845 181.3
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.