CID 592642

77359-11-6

Structural Information

Molecular Formula

C₁₀H₉NO₆

SMILES

C1=CC(=CC=C1COC(=O)CC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)

InChIKey

RIGFMUNSTCPGNP-UHFFFAOYSA-N

Compound name

3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 184
Patents: 239.04298 Da
Monoisotopic Mass: 1.4
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]+	240.05026	147.6
[M+Na]+	262.03220	158.2
[M+NH4]+	257.07680	152.9
[M+K]+	278.00614	157.5
[M-H]-	238.03570	147.9
[M+Na-2H]-	260.01765	151.3
[M]+	239.04243	148.6
[M]-	239.04353	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe