CID 9587933

3-(4-ethylthio-2-(2-dimethylaminoacetamido)phenyl)-2-methoxycarbonyliminothiazolidin-4-one

Structural Information

Molecular Formula
C17H22N4O4S2
SMILES
CCSC1=CC(=C(C=C1)N\2C(=O)CS/C2=N\C(=O)OC)NC(=O)CN(C)C
InChI
InChI=1S/C17H22N4O4S2/c1-5-26-11-6-7-13(12(8-11)18-14(22)9-20(2)3)21-15(23)10-27-16(21)19-17(24)25-4/h6-8H,5,9-10H2,1-4H3,(H,18,22)/b19-16-
InChIKey
BZCKVKPLPRMZSB-MNDPQUGUSA-N
Compound name
methyl (NZ)-N-[3-[2-[[2-(dimethylamino)acetyl]amino]-4-ethylsulfanylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.10825 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11553 195.6
[M+Na]+ 433.09747 200.1
[M-H]- 409.10097 202.7
[M+NH4]+ 428.14207 207.6
[M+K]+ 449.07141 196.6
[M+H-H2O]+ 393.10551 187.1
[M+HCOO]- 455.10645 208.7
[M+CH3COO]- 469.12210 231.5
[M+Na-2H]- 431.08292 191.8
[M]+ 410.10770 201.0
[M]- 410.10880 201.0
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

No patent data available for this compound.