CID 66824709

1-methyl-3-oxocyclobutane-1-carbonitrile

Structural Information

Molecular Formula
C6H7NO
SMILES
CC1(CC(=O)C1)C#N
InChI
InChI=1S/C6H7NO/c1-6(4-7)2-5(8)3-6/h2-3H2,1H3
InChIKey
IBGURYMREHOQDE-UHFFFAOYSA-N
Compound name
1-methyl-3-oxocyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

109.052765 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.060041 114.6
[M+Na]+ 132.041983 124.2
[M-H]- 108.045489 119.2
[M+NH4]+ 127.086588 131.6
[M+K]+ 148.015923 126.6
[M+H-H2O]+ 92.050025 100.9
[M+HCOO]- 154.050966 134.2
[M+CH3COO]- 168.066616 184.9
[M+Na-2H]- 130.027431 122.3
[M]+ 109.05221642 117.7
[M]- 109.05331358 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