CID 86010394

3-methylbicyclo[1.1.1]pentane-1-carbonitrile

Structural Information

Molecular Formula
C7H9N
SMILES
CC12CC(C1)(C2)C#N
InChI
InChI=1S/C7H9N/c1-6-2-7(3-6,4-6)5-8/h2-4H2,1H3
InChIKey
RNFOURVYTUHICP-UHFFFAOYSA-N
Compound name
3-methylbicyclo[1.1.1]pentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

107.0735 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.080776 130.5
[M+Na]+ 130.062718 137.4
[M-H]- 106.066224 135.1
[M+NH4]+ 125.107323 138.9
[M+K]+ 146.036658 142.9
[M+H-H2O]+ 90.070760 115.5
[M+HCOO]- 152.071701 142.9
[M+CH3COO]- 166.087351 209.5
[M+Na-2H]- 128.048166 139.1
[M]+ 107.07295142 149.4
[M]- 107.07404858 149.4
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