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]+ 402.15560 195.2
[M+Na]+ 424.13754 202.7
[M-H]- 400.14104 201.0
[M+NH4]+ 419.18214 208.1
[M+K]+ 440.11148 195.7
[M+H-H2O]+ 384.14558 188.7
[M+HCOO]- 446.14652 202.1
[M+CH3COO]- 460.16217 221.6
[M+Na-2H]- 422.12299 190.2
[M]+ 401.14777 199.6
[M]- 401.14887 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.