CID 544791

72141-41-4

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₃

SMILES

C1CN(CCN1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C11H13N3O3/c15-11(13-7-5-12-6-8-13)9-1-3-10(4-2-9)14(16)17/h1-4,12H,5-8H2

InChIKey

HIQSQKKHPVVUEJ-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)-piperazin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 66
Patents: 235.09569 Da
Monoisotopic Mass: 0.6
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]+	236.10297	150.2
[M+Na]+	258.08491	153.9
[M-H]-	234.08841	152.1
[M+NH4]+	253.12951	162.9
[M+K]+	274.05885	146.9
[M+H-H2O]+	218.09295	146.1
[M+HCOO]-	280.09389	167.7
[M+CH3COO]-	294.10954	180.5
[M+Na-2H]-	256.07036	156.2
[M]+	235.09514	142.2
[M]-	235.09624	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe