CID 3063185

100078-01-1

Structural Information

Molecular Formula
C24H32N4O3S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCC(=O)C3=CC(=C(C=C3)SC)NC(=O)N
InChI
InChI=1S/C24H32N4O3S/c1-31-22-9-4-3-7-20(22)28-15-13-27(14-16-28)12-6-5-8-21(29)18-10-11-23(32-2)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
WIDHQVYDOHHBFY-UHFFFAOYSA-N
Compound name
[5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoyl]-2-methylsulfanylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

456.2195 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22678 210.0
[M+Na]+ 479.20872 211.9
[M-H]- 455.21222 214.8
[M+NH4]+ 474.25332 214.9
[M+K]+ 495.18266 205.9
[M+H-H2O]+ 439.21676 198.7
[M+HCOO]- 501.21770 220.7
[M+CH3COO]- 515.23335 237.6
[M+Na-2H]- 477.19417 206.3
[M]+ 456.21895 209.6
[M]- 456.22005 209.6
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