CID 88377

20132-75-6

Structural Information

Molecular Formula

C₉H₈N₂O₅

SMILES

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

InChI

InChI=1S/C9H8N2O5/c1-16-9(13)6-3-2-5(8(10)12)4-7(6)11(14)15/h2-4H,1H3,(H2,10,12)

InChIKey

OYZKIZQJLPADLO-UHFFFAOYSA-N

Compound name

methyl 4-carbamoyl-2-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 224.04332 Da
Monoisotopic Mass: 0.5
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]+	225.05060	143.9
[M+Na]+	247.03254	154.5
[M+NH4]+	242.07714	149.6
[M+K]+	263.00648	154.1
[M-H]-	223.03604	145.3
[M+Na-2H]-	245.01799	147.8
[M]+	224.04277	145.3
[M]-	224.04387	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe