CID 3050250

Vufb-10659

Structural Information

Molecular Formula
C24H28ClFN2O2S
SMILES
CC1COC(O1)CCN2CCN(CC2)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C24H28ClFN2O2S/c1-16-15-29-24(30-16)6-7-27-8-10-28(11-9-27)21-12-17-2-4-19(26)14-23(17)31-22-5-3-18(25)13-20(21)22/h2-5,13-14,16,21,24H,6-12,15H2,1H3
InChIKey
GPOBCCSKOAJNDL-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.15442 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.16170 209.5
[M+Na]+ 485.14364 216.0
[M-H]- 461.14714 217.6
[M+NH4]+ 480.18824 217.6
[M+K]+ 501.11758 214.2
[M+H-H2O]+ 445.15168 199.9
[M+HCOO]- 507.15262 209.9
[M+CH3COO]- 521.16827 216.1
[M+Na-2H]- 483.12909 204.5
[M]+ 462.15387 207.0
[M]- 462.15497 207.0
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.