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]+ 124.075686 123.2
[M+Na]+ 146.057628 131.8
[M-H]- 122.061134 131.5
[M+NH4]+ 141.102233 137.1
[M+K]+ 162.031568 133.7
[M+H-H2O]+ 106.065670 113.8
[M+HCOO]- 168.066611 147.8
[M+CH3COO]- 182.082261 180.6
[M+Na-2H]- 144.043076 132.2
[M]+ 123.06786142 133.4
[M]- 123.06895858 133.4
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.