CID 13082390

20249-16-5

Structural Information

Molecular Formula
C5H5NO
SMILES
C1C(CC1=O)C#N
InChI
InChI=1S/C5H5NO/c6-3-4-1-5(7)2-4/h4H,1-2H2
InChIKey
MSAGLWTVMUDVDT-UHFFFAOYSA-N
Compound name
3-oxocyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

366
Patents

95.03712 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.044396 108.8
[M+Na]+ 118.02634 117.6
[M-H]- 94.029844 112.9
[M+NH4]+ 113.07094 124.4
[M+K]+ 134.00028 120.9
[M+H-H2O]+ 78.034380 93.9
[M+HCOO]- 140.03532 128.5
[M+CH3COO]- 154.05097 182.7
[M+Na-2H]- 116.01179 116.0
[M]+ 95.036571 111.2
[M]- 95.037669 111.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe