CID 3076420

131007-43-7

Structural Information

Molecular Formula
C26H29FN2O2S
SMILES
C1CCC(CC1)C2=CC3=C(C=C2)C(SCC3=O)C(=O)N4CCN(CC4)C5=CC=C(C=C5)F
InChI
InChI=1S/C26H29FN2O2S/c27-20-7-9-21(10-8-20)28-12-14-29(15-13-28)26(31)25-22-11-6-19(18-4-2-1-3-5-18)16-23(22)24(30)17-32-25/h6-11,16,18,25H,1-5,12-15,17H2
InChIKey
IXWLEFJPCSXQCQ-UHFFFAOYSA-N
Compound name
6-cyclohexyl-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1H-isothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1934 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.20068 208.7
[M+Na]+ 475.18262 210.5
[M-H]- 451.18612 215.0
[M+NH4]+ 470.22722 214.7
[M+K]+ 491.15656 203.0
[M+H-H2O]+ 435.19066 195.5
[M+HCOO]- 497.19160 210.9
[M+CH3COO]- 511.20725 213.1
[M+Na-2H]- 473.16807 203.2
[M]+ 452.19285 198.9
[M]- 452.19395 198.9
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.