CID 261887

Methyl 4-nitro-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula

C₆H₆N₂O₄

SMILES

COC(=O)C1=CC(=CN1)[N+](=O)[O-]

InChI

InChI=1S/C6H6N2O4/c1-12-6(9)5-2-4(3-7-5)8(10)11/h2-3,7H,1H3

InChIKey

BRZNAATZQZPGBQ-UHFFFAOYSA-N

Compound name

methyl 4-nitro-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 93
Patents: 170.03276 Da
Monoisotopic Mass: 0.7
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]+	171.04004	131.5
[M+Na]+	193.02198	141.8
[M+NH4]+	188.06658	137.8
[M+K]+	208.99592	142.8
[M-H]-	169.02548	131.6
[M+Na-2H]-	191.00743	135.1
[M]+	170.03221	132.4
[M]-	170.03331	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe