CID 599518

284679-97-6

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

C1CCN(C1)C2=C(C=C(C=C2)C=O)[N+](=O)[O-]

InChI

InChI=1S/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2

InChIKey

AONHBESCCBXPAD-UHFFFAOYSA-N

Compound name

3-nitro-4-pyrrolidin-1-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 68
Patents: 220.0848 Da
Monoisotopic Mass: 1.8
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]+	221.09208	146.8
[M+Na]+	243.07402	159.0
[M+NH4]+	238.11862	154.6
[M+K]+	259.04796	157.3
[M-H]-	219.07752	150.6
[M+Na-2H]-	241.05947	152.9
[M]+	220.08425	149.3
[M]-	220.08535	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe