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]+ 348.18660 185.3
[M+Na]+ 370.16854 190.9
[M-H]- 346.17204 190.9
[M+NH4]+ 365.21314 199.1
[M+K]+ 386.14248 181.0
[M+H-H2O]+ 330.17658 179.7
[M+HCOO]- 392.17752 201.5
[M+CH3COO]- 406.19317 209.3
[M+Na-2H]- 368.15399 184.2
[M]+ 347.17877 189.4
[M]- 347.17987 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.