CID 23144852

749863-29-4

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄

SMILES

CN(C)C1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C10H12N2O4/c1-11(2)7-4-5-9(12(14)15)8(6-7)10(13)16-3/h4-6H,1-3H3

InChIKey

MCILWQJVQABHJC-UHFFFAOYSA-N

Compound name

methyl 5-(dimethylamino)-2-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 224.07971 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]+	225.08699	146.0
[M+Na]+	247.06893	157.8
[M+NH4]+	242.11353	153.0
[M+K]+	263.04287	156.1
[M-H]-	223.07243	149.0
[M+Na-2H]-	245.05438	151.4
[M]+	224.07916	148.2
[M]-	224.08026	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe