CID 3064520

104821-45-6

Structural Information

Molecular Formula
C21H24ClFN4OS
SMILES
C1CN(C(CN1CCC(=N)N)O)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC(=C4)F
InChI
InChI=1S/C21H24ClFN4OS/c22-14-1-4-18-13(9-14)10-17(16-3-2-15(23)11-19(16)29-18)27-8-7-26(12-21(27)28)6-5-20(24)25/h1-4,9,11,17,21,28H,5-8,10,12H2,(H3,24,25)
InChIKey
RQBZYXXJIBHRSS-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-3-hydroxypiperazin-1-yl]propanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.13434 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14162 193.9
[M+Na]+ 457.12356 203.1
[M+NH4]+ 452.16816 200.2
[M+K]+ 473.09750 195.4
[M-H]- 433.12706 196.7
[M+Na-2H]- 455.10901 197.2
[M]+ 434.13379 196.5
[M]- 434.13489 196.5
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.