CID 4329067

91528-32-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 193.8
[M+Na]+ 423.18768 204.2
[M+NH4]+ 418.23228 201.0
[M+K]+ 439.16162 195.6
[M-H]- 399.19118 196.6
[M+Na-2H]- 421.17313 197.5
[M]+ 400.19791 196.6
[M]- 400.19901 196.6
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.