CID 9587935

3-(2-(2-dimethylaminoacetamido)-5-phenylthio-phenyl)-2-methoxycarbonyliminothiazolidin-4-one

Structural Information

Molecular Formula
C21H22N4O4S2
SMILES
CN(C)CC(=O)NC1=C(C=C(C=C1)SC2=CC=CC=C2)N\3C(=O)CS/C3=N\C(=O)OC
InChI
InChI=1S/C21H22N4O4S2/c1-24(2)12-18(26)22-16-10-9-15(31-14-7-5-4-6-8-14)11-17(16)25-19(27)13-30-20(25)23-21(28)29-3/h4-11H,12-13H2,1-3H3,(H,22,26)/b23-20-
InChIKey
PQZMXBJMVHGTNI-ATJXCDBQSA-N
Compound name
methyl (NZ)-N-[3-[2-[[2-(dimethylamino)acetyl]amino]-5-phenylsulfanylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.10825 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11553 207.8
[M+Na]+ 481.09747 212.0
[M-H]- 457.10097 217.8
[M+NH4]+ 476.14207 217.4
[M+K]+ 497.07141 207.5
[M+H-H2O]+ 441.10551 198.4
[M+HCOO]- 503.10645 221.4
[M+CH3COO]- 517.12210 239.0
[M+Na-2H]- 479.08292 204.9
[M]+ 458.10770 212.3
[M]- 458.10880 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

No patent data available for this compound.