CID 3009825

1-[4-[4-[[4-(4-acetylphenyl)piperazin-1-yl]disulfanyl]piperazin-1-yl]phenyl]ethanone

Structural Information

Molecular Formula
C24H30N4O2S2
SMILES
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)SSN3CCN(CC3)C4=CC=C(C=C4)C(=O)C
InChI
InChI=1S/C24H30N4O2S2/c1-19(29)21-3-7-23(8-4-21)25-11-15-27(16-12-25)31-32-28-17-13-26(14-18-28)24-9-5-22(6-10-24)20(2)30/h3-10H,11-18H2,1-2H3
InChIKey
BWIDSEHKNLRQSA-UHFFFAOYSA-N
Compound name
1-[4-[4-[[4-(4-acetylphenyl)piperazin-1-yl]disulfanyl]piperazin-1-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

470.18103 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.18831 206.9
[M+Na]+ 493.17025 209.6
[M-H]- 469.17375 211.4
[M+NH4]+ 488.21485 209.3
[M+K]+ 509.14419 201.6
[M+H-H2O]+ 453.17829 195.7
[M+HCOO]- 515.17923 206.0
[M+CH3COO]- 529.19488 211.1
[M+Na-2H]- 491.15570 201.6
[M]+ 470.18048 202.8
[M]- 470.18158 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe