CID 86731109

2-(1-methyl-3-oxocyclobutyl)acetonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

123.06841 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 118.7
[M+Na]+ 146.057628 127.8
[M-H]- 122.061134 123.1
[M+NH4]+ 141.102233 135.2
[M+K]+ 162.031568 130.0
[M+H-H2O]+ 106.065670 104.8
[M+HCOO]- 168.066611 137.9
[M+CH3COO]- 182.082261 187.6
[M+Na-2H]- 144.043076 125.8
[M]+ 123.06786142 122.1
[M]- 123.06895858 122.1
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