CID 542681

Nitroacetonitrile

Structural Information

Molecular Formula

C₂H₂N₂O₂

SMILES

C(C#N)[N+](=O)[O-]

InChI

InChI=1S/C2H2N2O2/c3-1-2-4(5)6/h2H2

InChIKey

DWBOSISZPCOPFS-UHFFFAOYSA-N

Compound name

2-nitroacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 212
Patents: 86.01163 Da
Monoisotopic Mass: 0.0
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]+	87.018906	114.5
[M+Na]+	109.00085	124.2
[M-H]-	85.004354	115.8
[M+NH4]+	104.04545	135.2
[M+K]+	124.97479	121.3
[M+H-H2O]+	69.008890	108.0
[M+HCOO]-	131.00983	137.0
[M+CH3COO]-	145.02548	172.3
[M+Na-2H]-	106.98630	123.4
[M]+	86.011081	108.4
[M]-	86.012179	108.4

Literature stripe

literature stripe

Patent stripe

patents stripe