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

2936
Patents

111.06841 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 120.8
[M+Na]+ 134.05763 127.4
[M-H]- 110.06113 125.4
[M+NH4]+ 129.10223 145.4
[M+K]+ 150.03157 127.2
[M+H-H2O]+ 94.065670 115.3
[M+HCOO]- 156.06661 147.2
[M+CH3COO]- 170.08226 170.1
[M+Na-2H]- 132.04308 127.1
[M]+ 111.06786 118.4
[M]- 111.06896 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