CID 59050047

1-methyl-3-oxocyclopentanecarbonitrile

Structural Information

Molecular Formula
C7H9NO
SMILES
CC1(CCC(=O)C1)C#N
InChI
InChI=1S/C7H9NO/c1-7(5-8)3-2-6(9)4-7/h2-4H2,1H3
InChIKey
OOGKBJYFGKSSNR-UHFFFAOYSA-N
Compound name
1-methyl-3-oxocyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

123.06841 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 123.9
[M+Na]+ 146.057628 134.8
[M-H]- 122.061134 127.8
[M+NH4]+ 141.102233 147.6
[M+K]+ 162.031568 131.8
[M+H-H2O]+ 106.065670 113.5
[M+HCOO]- 168.066611 144.1
[M+CH3COO]- 182.082261 182.7
[M+Na-2H]- 144.043076 129.6
[M]+ 123.06786142 117.7
[M]- 123.06895858 117.7
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