CID 132168642

Dtxsid501296621

Structural Information

Molecular Formula

C₁₀H₉NO₅

SMILES

CC(=O)CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C10H9NO5/c1-6(12)4-7-2-3-8(10(13)14)5-9(7)11(15)16/h2-3,5H,4H2,1H3,(H,13,14)

InChIKey

LERFZJDPHOMQHD-UHFFFAOYSA-N

Compound name

3-nitro-4-(2-oxopropyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 219
Patents: 223.04807 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]+	224.05535	144.4
[M+Na]+	246.03729	155.9
[M+NH4]+	241.08189	150.4
[M+K]+	262.01123	154.9
[M-H]-	222.04079	145.3
[M+Na-2H]-	244.02274	148.4
[M]+	223.04752	145.9
[M]-	223.04862	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe