CID 135491391

4-(3-coumarinyl)-3-benzyl-4-thiazolin-2-one 2-hydroxy-5-nitrobenzylidenehydrazone

Structural Information

Molecular Formula
C26H18N4O5S
SMILES
C1=CC=C(C=C1)CN\2C(=CS/C2=N\N=C\C3=C(C=CC(=C3)[N+](=O)[O-])O)C4=CC5=CC=CC=C5OC4=O
InChI
InChI=1S/C26H18N4O5S/c31-23-11-10-20(30(33)34)12-19(23)14-27-28-26-29(15-17-6-2-1-3-7-17)22(16-36-26)21-13-18-8-4-5-9-24(18)35-25(21)32/h1-14,16,31H,15H2/b27-14+,28-26-
InChIKey
ZRGKACXJDCLHJN-DJJMWSHQSA-N
Compound name
3-[(2Z)-3-benzyl-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

0
References

0
Patents

498.0998 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.10708 218.4
[M+Na]+ 521.08902 225.5
[M-H]- 497.09252 233.4
[M+NH4]+ 516.13362 223.9
[M+K]+ 537.06296 215.6
[M+H-H2O]+ 481.09706 210.8
[M+HCOO]- 543.09800 240.4
[M+CH3COO]- 557.11365 237.3
[M+Na-2H]- 519.07447 224.4
[M]+ 498.09925 222.5
[M]- 498.10035 222.5
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.