CID 24711592

3-isocyanato-2,5-dimethylfuran

Structural Information

Molecular Formula
C7H7NO2
SMILES
CC1=CC(=C(O1)C)N=C=O
InChI
InChI=1S/C7H7NO2/c1-5-3-7(8-4-9)6(2)10-5/h3H,1-2H3
InChIKey
SHYUFFFDGFSRTM-UHFFFAOYSA-N
Compound name
3-isocyanato-2,5-dimethylfuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

137.04768 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.054956 123.3
[M+Na]+ 160.036898 133.6
[M-H]- 136.040404 129.9
[M+NH4]+ 155.081503 146.5
[M+K]+ 176.010838 134.0
[M+H-H2O]+ 120.044940 118.4
[M+HCOO]- 182.045881 151.7
[M+CH3COO]- 196.061531 176.6
[M+Na-2H]- 158.022346 130.9
[M]+ 137.04713142 127.1
[M]- 137.04822858 127.1
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