CID 3033813

Acetic acid, (2-benzoyl-4-nitrophenoxy)-, 2-((4-chlorophenyl)thioxomethyl)hydrazide

Structural Information

Molecular Formula
C22H16ClN3O5S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OCC(=O)NNC(=S)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H16ClN3O5S/c23-16-8-6-15(7-9-16)22(32)25-24-20(27)13-31-19-11-10-17(26(29)30)12-18(19)21(28)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,27)(H,25,32)
InChIKey
RRHKCRNUOAYHAI-UHFFFAOYSA-N
Compound name
2-(2-benzoyl-4-nitrophenoxy)-N'-(4-chlorobenzenecarbothioyl)acetohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.04993 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.05721 205.8
[M+Na]+ 492.03915 208.1
[M-H]- 468.04265 214.3
[M+NH4]+ 487.08375 212.2
[M+K]+ 508.01309 198.2
[M+H-H2O]+ 452.04719 200.9
[M+HCOO]- 514.04813 219.8
[M+CH3COO]- 528.06378 227.6
[M+Na-2H]- 490.02460 207.5
[M]+ 469.04938 207.4
[M]- 469.05048 207.4
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.