CID 130027387

2,2-dimethyl-3-oxocyclobutane-1-carbonitrile

Structural Information

Molecular Formula
C7H9NO
SMILES
CC1(C(CC1=O)C#N)C
InChI
InChI=1S/C7H9NO/c1-7(2)5(4-8)3-6(7)9/h5H,3H2,1-2H3
InChIKey
WQAKVMGEQZTZPO-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-oxocyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

123.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 118.0
[M+Na]+ 146.057628 127.9
[M-H]- 122.061134 122.8
[M+NH4]+ 141.102233 134.8
[M+K]+ 162.031568 130.2
[M+H-H2O]+ 106.065670 104.5
[M+HCOO]- 168.066611 137.2
[M+CH3COO]- 182.082261 188.6
[M+Na-2H]- 144.043076 124.6
[M]+ 123.06786142 121.7
[M]- 123.06895858 121.7
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