CID 6448047

3-((dibutylamino)methyl)-2-((4-methylphenyl)imino)-5-(phenylmethylene)-4-thiazolidinone

Structural Information

Molecular Formula
C26H33N3OS
SMILES
CCCCN(CCCC)CN1C(=O)/C(=C\C2=CC=CC=C2)/SC1=NC3=CC=C(C=C3)C
InChI
InChI=1S/C26H33N3OS/c1-4-6-17-28(18-7-5-2)20-29-25(30)24(19-22-11-9-8-10-12-22)31-26(29)27-23-15-13-21(3)14-16-23/h8-16,19H,4-7,17-18,20H2,1-3H3/b24-19+,27-26?
InChIKey
GDUJTIWPJSOJCU-YUPKMSNSSA-N
Compound name
(5E)-5-benzylidene-3-[(dibutylamino)methyl]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.23444 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.24172 210.9
[M+Na]+ 458.22366 215.2
[M-H]- 434.22716 220.8
[M+NH4]+ 453.26826 222.2
[M+K]+ 474.19760 208.4
[M+H-H2O]+ 418.23170 200.2
[M+HCOO]- 480.23264 228.9
[M+CH3COO]- 494.24829 238.8
[M+Na-2H]- 456.20911 206.1
[M]+ 435.23389 214.7
[M]- 435.23499 214.7
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.