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

0
Patents

137.04768 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 123.3
[M+Na]+ 160.03690 133.6
[M-H]- 136.04040 129.9
[M+NH4]+ 155.08150 146.5
[M+K]+ 176.01084 134.0
[M+H-H2O]+ 120.04494 118.4
[M+HCOO]- 182.04588 151.7
[M+CH3COO]- 196.06153 176.6
[M+Na-2H]- 158.02235 130.9
[M]+ 137.04713 127.1
[M]- 137.04823 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