CID 167739697

5-isocyanatospiro[2.3]hexane

Structural Information

Molecular Formula
C7H9NO
SMILES
C1CC12CC(C2)N=C=O
InChI
InChI=1S/C7H9NO/c9-5-8-6-3-7(4-6)1-2-7/h6H,1-4H2
InChIKey
GGRVBCLNQMZJBR-UHFFFAOYSA-N
Compound name
5-isocyanatospiro[2.3]hexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

123.06841 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 126.9
[M+Na]+ 146.05763 134.8
[M+NH4]+ 141.10223 134.1
[M+K]+ 162.03157 130.3
[M-H]- 122.06113 133.7
[M+Na-2H]- 144.04308 134.4
[M]+ 123.06786 129.9
[M]- 123.06896 129.9
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

No patent data available for this compound.