CID 135511058

4-(3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-2-hydroxy-5-nitrobenzylidenehydrazone

Structural Information

Molecular Formula
C25H22N4O5S
SMILES
C1CCC(CC1)N\2C(=CS/C2=N\N=C\C3=C(C=CC(=C3)[N+](=O)[O-])O)C4=CC5=CC=CC=C5OC4=O
InChI
InChI=1S/C25H22N4O5S/c30-22-11-10-19(29(32)33)12-17(22)14-26-27-25-28(18-7-2-1-3-8-18)21(15-35-25)20-13-16-6-4-5-9-23(16)34-24(20)31/h4-6,9-15,18,30H,1-3,7-8H2/b26-14+,27-25-
InChIKey
LNJCMEFTCOEGLW-WTKIWQQCSA-N
Compound name
3-[(2Z)-3-cyclohexyl-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.1311 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.13838 213.7
[M+Na]+ 513.12032 218.5
[M-H]- 489.12382 227.7
[M+NH4]+ 508.16492 219.5
[M+K]+ 529.09426 209.2
[M+H-H2O]+ 473.12836 206.7
[M+HCOO]- 535.12930 232.2
[M+CH3COO]- 549.14495 235.6
[M+Na-2H]- 511.10577 218.0
[M]+ 490.13055 213.8
[M]- 490.13165 213.8
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.