CID 351291

5-nitroindole-2-carboxylic acid

Structural Information

Molecular Formula

C₉H₆N₂O₄

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C=C(N2)C(=O)O

InChI

InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)

InChIKey

LHFOJSCXLFKDIR-UHFFFAOYSA-N

Compound name

5-nitro-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 436
Patents: 206.03276 Da
Monoisotopic Mass: 2.1
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]+	207.04004	137.9
[M+Na]+	229.02198	150.2
[M+NH4]+	224.06658	144.8
[M+K]+	244.99592	150.4
[M-H]-	205.02548	138.8
[M+Na-2H]-	227.00743	142.4
[M]+	206.03221	139.5
[M]-	206.03331	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe