CID 6181409

3-hexyl-5-(4-hydroxy-3-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C17H21NO3S2
SMILES
CCCCCCN1C(=O)/C(=C\C2=CC(=C(C=C2)O)OC)/SC1=S
InChI
InChI=1S/C17H21NO3S2/c1-3-4-5-6-9-18-16(20)15(23-17(18)22)11-12-7-8-13(19)14(10-12)21-2/h7-8,10-11,19H,3-6,9H2,1-2H3/b15-11+
InChIKey
VGNHSROJURPTBL-RVDMUPIBSA-N
Compound name
(5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.09628 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10356 180.3
[M+Na]+ 374.08550 188.3
[M-H]- 350.08900 184.0
[M+NH4]+ 369.13010 194.6
[M+K]+ 390.05944 181.0
[M+H-H2O]+ 334.09354 174.0
[M+HCOO]- 396.09448 189.3
[M+CH3COO]- 410.11013 208.6
[M+Na-2H]- 372.07095 174.4
[M]+ 351.09573 184.4
[M]- 351.09683 184.4
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.