CID 114686

Methylene isocyanate

Structural Information

Molecular Formula

C₃H₂N₂O₂

SMILES

C(N=C=O)N=C=O

InChI

InChI=1S/C3H2N2O2/c6-2-4-1-5-3-7/h1H2

InChIKey

KIQKWYUGPPFMBV-UHFFFAOYSA-N

Compound name

diisocyanatomethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 29155
Patents: 98.01163 Da
Monoisotopic Mass: 2.0
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]+	99.018906	111.5
[M+Na]+	121.00085	120.4
[M-H]-	97.004354	115.2
[M+NH4]+	116.04545	135.6
[M+K]+	136.97479	121.2
[M+H-H2O]+	81.008890	106.4
[M+HCOO]-	143.00983	142.6
[M+CH3COO]-	157.02548	172.0
[M+Na-2H]-	118.98630	121.9
[M]+	98.011081	113.9
[M]-	98.012179	113.9

Literature stripe

literature stripe

Patent stripe

patents stripe