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 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.