CID 16411850

(5z)-5-[(2-methyl-2h-chromen-3-yl)methylidene]-3-octyl-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C22H27NO2S2
SMILES
CCCCCCCCN1C(=O)/C(=C/C2=CC3=CC=CC=C3OC2C)/SC1=S
InChI
InChI=1S/C22H27NO2S2/c1-3-4-5-6-7-10-13-23-21(24)20(27-22(23)26)15-18-14-17-11-8-9-12-19(17)25-16(18)2/h8-9,11-12,14-16H,3-7,10,13H2,1-2H3/b20-15-
InChIKey
ZWODRVIEYUIRNP-HKWRFOASSA-N
Compound name
(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.14832 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.155596 195.2
[M+Na]+ 424.137538 202.7
[M-H]- 400.141044 201.0
[M+NH4]+ 419.182143 208.1
[M+K]+ 440.111478 195.7
[M+H-H2O]+ 384.145580 188.7
[M+HCOO]- 446.146521 202.1
[M+CH3COO]- 460.162171 221.6
[M+Na-2H]- 422.122986 190.2
[M]+ 401.14777142 199.6
[M]- 401.14886858 199.6
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.