CID 3063182

100077-74-5

Structural Information

Molecular Formula
C23H31N3O4S2
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCC(=O)C3=CC(=C(C=C3)SC)S(=O)(=O)N
InChI
InChI=1S/C23H31N3O4S2/c1-30-21-9-4-3-7-19(21)26-15-13-25(14-16-26)12-6-5-8-20(27)18-10-11-22(31-2)23(17-18)32(24,28)29/h3-4,7,9-11,17H,5-6,8,12-16H2,1-2H3,(H2,24,28,29)
InChIKey
RNMZMYMLULKNDY-UHFFFAOYSA-N
Compound name
5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoyl]-2-methylsulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

477.1756 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.18288 210.9
[M+Na]+ 500.16482 214.3
[M-H]- 476.16832 215.2
[M+NH4]+ 495.20942 215.5
[M+K]+ 516.13876 207.1
[M+H-H2O]+ 460.17286 200.9
[M+HCOO]- 522.17380 215.5
[M+CH3COO]- 536.18945 235.0
[M+Na-2H]- 498.15027 208.5
[M]+ 477.17505 212.3
[M]- 477.17615 212.3
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

patents stripe