CID 3074739

1-piperazineethanethioic acid, 4-methyl-, s-(2-(2-((2-methoxyphenoxy)methyl)-3-thiazolidinyl)-2-oxoethyl) ester, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C20H29N3O4S2
SMILES
CN1CCN(CC1)CC(=O)SCC(=O)N2CCSC2COC3=CC=CC=C3OC
InChI
InChI=1S/C20H29N3O4S2/c1-21-7-9-22(10-8-21)13-20(25)29-15-18(24)23-11-12-28-19(23)14-27-17-6-4-3-5-16(17)26-2/h3-6,19H,7-15H2,1-2H3
InChIKey
OIRMEQUQNXLUTJ-UHFFFAOYSA-N
Compound name
S-[2-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.15994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16722 201.2
[M+Na]+ 462.14916 204.1
[M-H]- 438.15266 205.0
[M+NH4]+ 457.19376 208.7
[M+K]+ 478.12310 199.6
[M+H-H2O]+ 422.15720 192.5
[M+HCOO]- 484.15814 204.1
[M+CH3COO]- 498.17379 223.4
[M+Na-2H]- 460.13461 194.1
[M]+ 439.15939 202.7
[M]- 439.16049 202.7
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

No patent data available for this compound.