CID 6918532

Ncx 701

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₆

SMILES

CC(=O)NC1=CC=C(C=C1)OC(=O)CCCO[N+](=O)[O-]

InChI

InChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)

InChIKey

XTMOQAKCOFLCRZ-UHFFFAOYSA-N

Compound name

(4-acetamidophenyl) 4-nitrooxybutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 19
References: 214
Patents: 282.08517 Da
Monoisotopic Mass: 0.9
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]+	283.09245	160.3
[M+Na]+	305.07439	164.8
[M-H]-	281.07789	163.6
[M+NH4]+	300.11899	174.5
[M+K]+	321.04833	160.4
[M+H-H2O]+	265.08243	157.4
[M+HCOO]-	327.08337	185.2
[M+CH3COO]-	341.09902	194.1
[M+Na-2H]-	303.05984	165.6
[M]+	282.08462	162.4
[M]-	282.08572	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe