CID 15455641

2-isocyanato-1,1-dimethoxyethane

Structural Information

Molecular Formula
C5H9NO3
SMILES
COC(CN=C=O)OC
InChI
InChI=1S/C5H9NO3/c1-8-5(9-2)3-6-4-7/h5H,3H2,1-2H3
InChIKey
FCLRDVPREJSWBM-UHFFFAOYSA-N
Compound name
2-isocyanato-1,1-dimethoxyethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

131.05824 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.06552 123.7
[M+Na]+ 154.04746 131.3
[M-H]- 130.05096 125.7
[M+NH4]+ 149.09206 146.1
[M+K]+ 170.02140 132.9
[M+H-H2O]+ 114.05550 118.6
[M+HCOO]- 176.05644 150.6
[M+CH3COO]- 190.07209 175.9
[M+Na-2H]- 152.03291 130.9
[M]+ 131.05769 128.0
[M]- 131.05879 128.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe