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

157
Patents

131.05824 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.065516 123.7
[M+Na]+ 154.047458 131.3
[M-H]- 130.050964 125.7
[M+NH4]+ 149.092063 146.1
[M+K]+ 170.021398 132.9
[M+H-H2O]+ 114.055500 118.6
[M+HCOO]- 176.056441 150.6
[M+CH3COO]- 190.072091 175.9
[M+Na-2H]- 152.032906 130.9
[M]+ 131.05769142 128.0
[M]- 131.05878858 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