CID 3049441

Vufb-10644

Structural Information

Molecular Formula
C25H30N2O3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=C4CCCC4=CC5=C3CCC5
InChI
InChI=1S/C25H30N2O3S/c1-31(29,30)21-10-8-18(9-11-21)24(28)17-26-12-14-27(15-13-26)25-22-6-2-4-19(22)16-20-5-3-7-23(20)25/h8-11,16H,2-7,12-15,17H2,1H3
InChIKey
SCNTVYLYSGUYHY-UHFFFAOYSA-N
Compound name
2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.19772 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.20500 207.8
[M+Na]+ 461.18694 212.6
[M-H]- 437.19044 215.7
[M+NH4]+ 456.23154 220.1
[M+K]+ 477.16088 207.0
[M+H-H2O]+ 421.19498 200.2
[M+HCOO]- 483.19592 215.0
[M+CH3COO]- 497.21157 215.1
[M+Na-2H]- 459.17239 203.0
[M]+ 438.19717 206.7
[M]- 438.19827 206.7
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.