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

6
Patents

169.0739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.08118 134.1
[M+Na]+ 192.06312 139.5
[M-H]- 168.06662 139.0
[M+NH4]+ 187.10772 150.1
[M+K]+ 208.03706 142.9
[M+H-H2O]+ 152.07116 124.3
[M+HCOO]- 214.07210 158.1
[M+CH3COO]- 228.08775 184.3
[M+Na-2H]- 190.04857 140.4
[M]+ 169.07335 144.6
[M]- 169.07445 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