CID 10396996

Methyl 3-cyanobicyclo[1.1.1]pentane-1-carboxylate

Structural Information

Molecular Formula
C8H9NO2
SMILES
COC(=O)C12CC(C1)(C2)C#N
InChI
InChI=1S/C8H9NO2/c1-11-6(10)8-2-7(3-8,4-8)5-9/h2-4H2,1H3
InChIKey
WHDZIHLWBZWJMI-UHFFFAOYSA-N
Compound name
methyl 3-cyanobicyclo[1.1.1]pentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

151.06332 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 141.6
[M+Na]+ 174.05254 147.2
[M-H]- 150.05604 145.6
[M+NH4]+ 169.09714 148.2
[M+K]+ 190.02648 153.5
[M+H-H2O]+ 134.06058 125.8
[M+HCOO]- 196.06152 152.9
[M+CH3COO]- 210.07717 213.5
[M+Na-2H]- 172.03799 148.4
[M]+ 151.06277 161.3
[M]- 151.06387 161.3
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