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

52
Patents

151.06332 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 141.6
[M+Na]+ 174.052538 147.2
[M-H]- 150.056044 145.6
[M+NH4]+ 169.097143 148.2
[M+K]+ 190.026478 153.5
[M+H-H2O]+ 134.060580 125.8
[M+HCOO]- 196.061521 152.9
[M+CH3COO]- 210.077171 213.5
[M+Na-2H]- 172.037986 148.4
[M]+ 151.06277142 161.3
[M]- 151.06386858 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