CID 53782

Vufb-12434

Structural Information

Molecular Formula
C28H27ClF2N2OS
SMILES
C1CN(CCN1)C2=C3CC(C4=C(C=CC(=C4)Cl)SC3=CC(=C2)F)CCCC(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C28H27ClF2N2OS/c29-20-6-9-27-23(15-20)19(2-1-3-26(34)18-4-7-21(30)8-5-18)14-24-25(33-12-10-32-11-13-33)16-22(31)17-28(24)35-27/h4-9,15-17,19,32H,1-3,10-14H2
InChIKey
XHBGNWSDPMRGFC-UHFFFAOYSA-N
Compound name
4-(3-chloro-9-fluoro-7-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.1501 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.15738 217.8
[M+Na]+ 535.13932 223.7
[M-H]- 511.14282 221.7
[M+NH4]+ 530.18392 223.7
[M+K]+ 551.11326 218.2
[M+H-H2O]+ 495.14736 206.5
[M+HCOO]- 557.14830 217.1
[M+CH3COO]- 571.16395 222.4
[M+Na-2H]- 533.12477 214.0
[M]+ 512.14955 212.6
[M]- 512.15065 212.6
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.