CID 13638278

Ethyl 1-isocyanatocyclobutane-1-carboxylate

Structural Information

Molecular Formula
C8H11NO3
SMILES
CCOC(=O)C1(CCC1)N=C=O
InChI
InChI=1S/C8H11NO3/c1-2-12-7(11)8(9-6-10)4-3-5-8/h2-5H2,1H3
InChIKey
WBEFTWIDTCMAOP-UHFFFAOYSA-N
Compound name
ethyl 1-isocyanatocyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

169.0739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.081176 134.1
[M+Na]+ 192.063118 139.5
[M-H]- 168.066624 139.0
[M+NH4]+ 187.107723 150.1
[M+K]+ 208.037058 142.9
[M+H-H2O]+ 152.071160 124.3
[M+HCOO]- 214.072101 158.1
[M+CH3COO]- 228.087751 184.3
[M+Na-2H]- 190.048566 140.4
[M]+ 169.07335142 144.6
[M]- 169.07444858 144.6
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