CID 22992861

3,3-dimethylcyclopentane-1-carbonitrile

Structural Information

Molecular Formula
C8H13N
SMILES
CC1(CCC(C1)C#N)C
InChI
InChI=1S/C8H13N/c1-8(2)4-3-7(5-8)6-9/h7H,3-5H2,1-2H3
InChIKey
WTKDBKTUOXTJQH-UHFFFAOYSA-N
Compound name
3,3-dimethylcyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

123.1048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.11208 125.4
[M+Na]+ 146.09402 135.8
[M-H]- 122.09752 129.3
[M+NH4]+ 141.13862 149.3
[M+K]+ 162.06796 132.6
[M+H-H2O]+ 106.10206 115.0
[M+HCOO]- 168.10300 145.0
[M+CH3COO]- 182.11865 184.5
[M+Na-2H]- 144.07947 130.6
[M]+ 123.10425 118.9
[M]- 123.10535 118.9
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