CID 4223811

2-(isocyanatomethyl)furan

Structural Information

Molecular Formula
C6H5NO2
SMILES
C1=COC(=C1)CN=C=O
InChI
InChI=1S/C6H5NO2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKey
UIADMYLYGJYUSQ-UHFFFAOYSA-N
Compound name
2-(isocyanatomethyl)furan
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

911
Patents

123.03203 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.039306 119.7
[M+Na]+ 146.021248 128.5
[M-H]- 122.024754 125.7
[M+NH4]+ 141.065853 142.8
[M+K]+ 161.995188 129.2
[M+H-H2O]+ 106.029290 114.4
[M+HCOO]- 168.030231 148.5
[M+CH3COO]- 182.045881 171.3
[M+Na-2H]- 144.006696 129.1
[M]+ 123.03148142 122.3
[M]- 123.03257858 122.3
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