CID 5224967

5-nitro-2-propionamidobenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₅

SMILES

CCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C10H10N2O5/c1-2-9(13)11-8-4-3-6(12(16)17)5-7(8)10(14)15/h3-5H,2H2,1H3,(H,11,13)(H,14,15)

InChIKey

LLCMGMSMWZUFKW-UHFFFAOYSA-N

Compound name

5-nitro-2-(propanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 238.05898 Da
Monoisotopic Mass: 1.6
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]+	239.066256	147.3
[M+Na]+	261.048198	153.3
[M-H]-	237.051704	149.9
[M+NH4]+	256.092803	162.9
[M+K]+	277.022138	147.9
[M+H-H2O]+	221.056240	145.6
[M+HCOO]-	283.057181	171.2
[M+CH3COO]-	297.072831	185.1
[M+Na-2H]-	259.033646	152.3
[M]+	238.05843142	145.9
[M]-	238.05952858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe