CID 80468891

3-isocyanatobicyclo[3.1.0]hexane

Structural Information

Molecular Formula
C7H9NO
SMILES
C1C2C1CC(C2)N=C=O
InChI
InChI=1S/C7H9NO/c9-4-8-7-2-5-1-6(5)3-7/h5-7H,1-3H2
InChIKey
IOCFYVARIATLPY-UHFFFAOYSA-N
Compound name
3-isocyanatobicyclo[3.1.0]hexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

123.06841 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 124.4
[M+Na]+ 146.057628 134.7
[M-H]- 122.061134 131.2
[M+NH4]+ 141.102233 145.0
[M+K]+ 162.031568 132.1
[M+H-H2O]+ 106.065670 119.1
[M+HCOO]- 168.066611 150.0
[M+CH3COO]- 182.082261 177.9
[M+Na-2H]- 144.043076 131.4
[M]+ 123.06786142 126.6
[M]- 123.06895858 126.6
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