CID 643500

Cyclopentyl isocyanate

Structural Information

Molecular Formula
C6H9NO
SMILES
C1CCC(C1)N=C=O
InChI
InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
InChIKey
CZALJDQHONFVFU-UHFFFAOYSA-N
Compound name
isocyanatocyclopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3012
Patents

111.06841 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 120.8
[M+Na]+ 134.057628 127.4
[M-H]- 110.061134 125.4
[M+NH4]+ 129.102233 145.4
[M+K]+ 150.031568 127.2
[M+H-H2O]+ 94.065670 115.3
[M+HCOO]- 156.066611 147.2
[M+CH3COO]- 170.082261 170.1
[M+Na-2H]- 132.043076 127.1
[M]+ 111.06786142 118.4
[M]- 111.06895858 118.4
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