CID 207400

4-thiazolidinone, 5-acetyl-2-(dibutylamino)-3-phenyl-, meso-ionic didehydro deriv.

Structural Information

Molecular Formula
C19H27N2O2S
SMILES
CCCCN(CCCC)C1=[N+](C(=C(S1)C(=O)C)O)C2=CC=CC=C2
InChI
InChI=1S/C19H26N2O2S/c1-4-6-13-20(14-7-5-2)19-21(16-11-9-8-10-12-16)18(23)17(24-19)15(3)22/h8-12H,4-7,13-14H2,1-3H3/p+1
InChIKey
KIZAJJYMTVCTHS-UHFFFAOYSA-O
Compound name
1-[2-(dibutylamino)-4-hydroxy-3-phenyl-1,3-thiazol-3-ium-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.17932 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.186596 185.3
[M+Na]+ 370.168538 190.9
[M-H]- 346.172044 190.9
[M+NH4]+ 365.213143 199.1
[M+K]+ 386.142478 181.0
[M+H-H2O]+ 330.176580 179.7
[M+HCOO]- 392.177521 201.5
[M+CH3COO]- 406.193171 209.3
[M+Na-2H]- 368.153986 184.2
[M]+ 347.17877142 189.4
[M]- 347.17986858 189.4
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.