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]+ 108.08078 130.5
[M+Na]+ 130.06272 137.4
[M-H]- 106.06622 135.1
[M+NH4]+ 125.10732 138.9
[M+K]+ 146.03666 142.9
[M+H-H2O]+ 90.070760 115.5
[M+HCOO]- 152.07170 142.9
[M+CH3COO]- 166.08735 209.5
[M+Na-2H]- 128.04817 139.1
[M]+ 107.07295 149.4
[M]- 107.07405 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