CID 3063186

100078-02-2

Structural Information

Molecular Formula
C24H32N4O4S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCC(=O)C3=CC(=C(C=C3)S(=O)C)NC(=O)N
InChI
InChI=1S/C24H32N4O4S/c1-32-22-9-4-3-7-20(22)28-15-13-27(14-16-28)12-6-5-8-21(29)18-10-11-23(33(2)31)19(17-18)26-24(25)30/h3-4,7,9-11,17H,5-6,8,12-16H2,1-2H3,(H3,25,26,30)
InChIKey
KCCIQZUPIIOLMB-UHFFFAOYSA-N
Compound name
[5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoyl]-2-methylsulfinylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

472.21442 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.22170 212.3
[M+Na]+ 495.20364 213.7
[M-H]- 471.20714 217.1
[M+NH4]+ 490.24824 216.2
[M+K]+ 511.17758 208.5
[M+H-H2O]+ 455.21168 201.1
[M+HCOO]- 517.21262 222.2
[M+CH3COO]- 531.22827 240.3
[M+Na-2H]- 493.18909 207.9
[M]+ 472.21387 212.0
[M]- 472.21497 212.0
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