CID 20434518

(1-isocyanatoethyl)cyclopropane

Structural Information

Molecular Formula
C6H9NO
SMILES
CC(C1CC1)N=C=O
InChI
InChI=1S/C6H9NO/c1-5(7-4-8)6-2-3-6/h5-6H,2-3H2,1H3
InChIKey
CCUKTYMNNZTPJT-UHFFFAOYSA-N
Compound name
1-isocyanatoethylcyclopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

111.06841 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 122.5
[M+Na]+ 134.057628 131.7
[M-H]- 110.061134 128.8
[M+NH4]+ 129.102233 140.9
[M+K]+ 150.031568 130.6
[M+H-H2O]+ 94.065670 116.7
[M+HCOO]- 156.066611 148.8
[M+CH3COO]- 170.082261 177.0
[M+Na-2H]- 132.043076 129.7
[M]+ 111.06786142 125.4
[M]- 111.06895858 125.4
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

patents stripe