CID 3050608

1-oxaspiro(2.4)hept-4-ene-5-carbonitrile, 6,7-epoxy-2-methyl-

Structural Information

Molecular Formula
C8H7NO2
SMILES
CC1C2(O1)C=C(C3C2O3)[N+]#[C-]
InChI
InChI=1S/C8H7NO2/c1-4-8(11-4)3-5(9-2)6-7(8)10-6/h3-4,6-7H,1H3
InChIKey
QKQBXLBJVMDJNP-UHFFFAOYSA-N
Compound name
2-isocyano-3'-methylspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,2'-oxirane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

149.04768 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.054956 126.8
[M+Na]+ 172.036898 146.6
[M-H]- 148.040404 136.8
[M+NH4]+ 167.081503 140.3
[M+K]+ 188.010838 136.8
[M+H-H2O]+ 132.044940 125.7
[M+HCOO]- 194.045881 144.4
[M+CH3COO]- 208.061531 192.3
[M+Na-2H]- 170.022346 138.2
[M]+ 149.04713142 129.8
[M]- 149.04822858 129.8
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

No patent data available for this compound.