CID 9604676

6-methyl-3-phenyl-4(3h)-quinazolinone-2-ylmercapto-acetic acid 4-nitrobenzylidenhydrazide

Structural Information

Molecular Formula
C24H19N5O4S
SMILES
CC1=CC2=C(C=C1)N=C(N(C2=O)C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H19N5O4S/c1-16-7-12-21-20(13-16)23(31)28(18-5-3-2-4-6-18)24(26-21)34-15-22(30)27-25-14-17-8-10-19(11-9-17)29(32)33/h2-14H,15H2,1H3,(H,27,30)/b25-14+
InChIKey
XXMCUBCEBFAVPF-AFUMVMLFSA-N
Compound name
2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.11578 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.12306 209.2
[M+Na]+ 496.10500 214.1
[M-H]- 472.10850 218.0
[M+NH4]+ 491.14960 214.0
[M+K]+ 512.07894 203.0
[M+H-H2O]+ 456.11304 201.0
[M+HCOO]- 518.11398 227.1
[M+CH3COO]- 532.12963 235.2
[M+Na-2H]- 494.09045 215.5
[M]+ 473.11523 210.6
[M]- 473.11633 210.6
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.