CID 23423186

174482-81-6

Structural Information

Molecular Formula

C₁₀H₁₁NO₄

SMILES

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

InChI

InChI=1S/C10H11NO4/c1-6(2)8-4-3-7(10(12)13)5-9(8)11(14)15/h3-6H,1-2H3,(H,12,13)

InChIKey

MHMBAGATQNUECC-UHFFFAOYSA-N

Compound name

3-nitro-4-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 209.0688 Da
Monoisotopic Mass: 2.4
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]+	210.07608	142.4
[M+Na]+	232.05802	154.4
[M+NH4]+	227.10262	149.3
[M+K]+	248.03196	152.9
[M-H]-	208.06152	144.1
[M+Na-2H]-	230.04347	147.0
[M]+	209.06825	144.3
[M]-	209.06935	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe