CID 3065097

1-piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, (r*,s*)-(+-), s-oxide, (z)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula
C23H29FN2O2S
SMILES
CC(C)C1=CC2=C(C=C1)S(=O)C3=C(C[C@@H]2N4CCN(CC4)CCO)C=CC(=C3)F
InChI
InChI=1S/C23H29FN2O2S/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)29(22)28/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3/t21-,29?/m0/s1
InChIKey
AVZRWIABYKGNOD-TYKNXJODSA-N
Compound name
2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1934 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20068 197.7
[M+Na]+ 439.18262 202.4
[M-H]- 415.18612 200.8
[M+NH4]+ 434.22722 206.8
[M+K]+ 455.15656 200.3
[M+H-H2O]+ 399.19066 188.6
[M+HCOO]- 461.19160 202.3
[M+CH3COO]- 475.20725 204.0
[M+Na-2H]- 437.16807 194.8
[M]+ 416.19285 193.2
[M]- 416.19395 193.2
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.