CID 21489443

5-isocyanato-3,4-dihydro-2h-pyran

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1CC(=COC1)N=C=O
InChI
InChI=1S/C6H7NO2/c8-5-7-6-2-1-3-9-4-6/h4H,1-3H2
InChIKey
SBAVWYCRGKODRE-UHFFFAOYSA-N
Compound name
5-isocyanato-3,4-dihydro-2H-pyran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

125.047676 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 121.0
[M+Na]+ 148.03689 127.9
[M-H]- 124.04040 126.5
[M+NH4]+ 143.08150 142.1
[M+K]+ 164.01083 128.9
[M+H-H2O]+ 108.04494 115.3
[M+HCOO]- 170.04588 146.2
[M+CH3COO]- 184.06153 171.9
[M+Na-2H]- 146.02234 130.8
[M]+ 125.04713 120.2
[M]- 125.04822 120.2
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