CID 4437197

Ccg-48362

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₅S

SMILES

CCOC1=C(SC=C1)C(=O)NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H13N3O5S/c1-2-22-11-7-8-23-12(11)14(19)16-15-13(18)9-3-5-10(6-4-9)17(20)21/h3-8H,2H2,1H3,(H,15,18)(H,16,19)

InChIKey

XMZVWWHXQHWVST-UHFFFAOYSA-N

Compound name

3-ethoxy-N'-(4-nitrobenzoyl)thiophene-2-carbohydrazide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 335.0576 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	336.064876	173.5
[M+Na]+	358.046818	177.4
[M-H]-	334.050324	180.2
[M+NH4]+	353.091423	187.1
[M+K]+	374.020758	170.5
[M+H-H2O]+	318.054860	169.8
[M+HCOO]-	380.055801	195.0
[M+CH3COO]-	394.071451	202.9
[M+Na-2H]-	356.032266	176.2
[M]+	335.05705142	174.1
[M]-	335.05814858	174.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.