CID 20543580

(isocyanatomethyl)cyclobutane

Structural Information

Molecular Formula
C6H9NO
SMILES
C1CC(C1)CN=C=O
InChI
InChI=1S/C6H9NO/c8-5-7-4-6-2-1-3-6/h6H,1-4H2
InChIKey
BNRZOEZQEJCZET-UHFFFAOYSA-N
Compound name
isocyanatomethylcyclobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

111.06841 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 117.8
[M+Na]+ 134.05763 123.5
[M-H]- 110.06113 122.7
[M+NH4]+ 129.10223 134.4
[M+K]+ 150.03157 126.5
[M+H-H2O]+ 94.065670 107.5
[M+HCOO]- 156.06661 143.0
[M+CH3COO]- 170.08226 175.7
[M+Na-2H]- 132.04308 125.6
[M]+ 111.06786 125.9
[M]- 111.06896 125.9
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

patents stripe