CID 62609

Methoxymethyl isocyanate

Structural Information

Molecular Formula
C3H5NO2
SMILES
COCN=C=O
InChI
InChI=1S/C3H5NO2/c1-6-3-4-2-5/h3H2,1H3
InChIKey
HTVHSOYSKFBUGY-UHFFFAOYSA-N
Compound name
isocyanato(methoxy)methane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

297
Patents

87.03203 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 88.039306 111.0
[M+Na]+ 110.02125 119.7
[M-H]- 86.024754 113.3
[M+NH4]+ 105.06585 135.3
[M+K]+ 125.99519 121.0
[M+H-H2O]+ 70.029290 106.5
[M+HCOO]- 132.03023 139.3
[M+CH3COO]- 146.04588 167.0
[M+Na-2H]- 108.00670 120.6
[M]+ 87.031481 113.8
[M]- 87.032579 113.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe