CID 3045480

60811-15-6

Structural Information

Molecular Formula
C20H22ClFN2O2S
SMILES
C1C[N+](CCN1C2CC3=CC=CC=C3SC4=CC(=C(C=C24)Cl)F)(CCO)[O-]
InChI
InChI=1S/C20H22ClFN2O2S/c21-16-12-15-18(23-5-7-24(26,8-6-23)9-10-25)11-14-3-1-2-4-19(14)27-20(15)13-17(16)22/h1-4,12-13,18,25H,5-11H2
InChIKey
CREATWWXNWHHSG-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.10745 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11473 190.2
[M+Na]+ 431.09667 195.8
[M-H]- 407.10017 191.6
[M+NH4]+ 426.14127 201.1
[M+K]+ 447.07061 187.6
[M+H-H2O]+ 391.10471 185.2
[M+HCOO]- 453.10565 191.2
[M+CH3COO]- 467.12130 209.2
[M+Na-2H]- 429.08212 192.3
[M]+ 408.10690 183.2
[M]- 408.10800 183.2
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.