CID 115193

Isofloxythepin

Structural Information

Molecular Formula
C23H29FN2OS
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F
InChI
InChI=1S/C23H29FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3
InChIKey
XDBMBHVYXPBOPL-UHFFFAOYSA-N
Compound name
2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

226
Patents

400.19846 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20574 194.2
[M+Na]+ 423.18768 198.2
[M-H]- 399.19118 197.0
[M+NH4]+ 418.23228 203.9
[M+K]+ 439.16162 195.7
[M+H-H2O]+ 383.19572 185.1
[M+HCOO]- 445.19666 198.6
[M+CH3COO]- 459.21231 200.4
[M+Na-2H]- 421.17313 191.8
[M]+ 400.19791 188.7
[M]- 400.19901 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe