CID 639510

111795-99-4

Structural Information

Molecular Formula

C₈H₇N₃O₃

SMILES

COC1=NC(=C(C=C1)[N+](=O)[O-])CC#N

InChI

InChI=1S/C8H7N3O3/c1-14-8-3-2-7(11(12)13)6(10-8)4-5-9/h2-3H,4H2,1H3

InChIKey

KOOPAOCWSWOMQI-UHFFFAOYSA-N

Compound name

2-(6-methoxy-3-nitropyridin-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 193.04874 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]+	194.05602	139.1
[M+Na]+	216.03796	151.7
[M+NH4]+	211.08256	143.0
[M+K]+	232.01190	145.5
[M-H]-	192.04146	134.1
[M+Na-2H]-	214.02341	142.6
[M]+	193.04819	138.4
[M]-	193.04929	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe