CID 9498

329-83-9

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃

SMILES

C1CCC(=NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C1

InChI

InChI=1S/C12H13N3O3/c16-12(14-13-10-3-1-2-4-10)9-5-7-11(8-6-9)15(17)18/h5-8H,1-4H2,(H,14,16)

InChIKey

QVSXYVVAOWEMJV-UHFFFAOYSA-N

Compound name

N-(cyclopentylideneamino)-4-nitrobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 247.09569 Da
Monoisotopic Mass: 1.7
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]+	248.10297	153.0
[M+Na]+	270.08491	156.5
[M-H]-	246.08841	160.4
[M+NH4]+	265.12951	170.4
[M+K]+	286.05885	150.6
[M+H-H2O]+	230.09295	149.7
[M+HCOO]-	292.09389	180.0
[M+CH3COO]-	306.10954	191.0
[M+Na-2H]-	268.07036	158.5
[M]+	247.09514	147.9
[M]-	247.09624	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.