CID 64906472

1-cyano-3-oxocyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C6H5NO3
SMILES
C1C(=O)CC1(C#N)C(=O)O
InChI
InChI=1S/C6H5NO3/c7-3-6(5(9)10)1-4(8)2-6/h1-2H2,(H,9,10)
InChIKey
NBRRIDOXAOEVTM-UHFFFAOYSA-N
Compound name
1-cyano-3-oxocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

139.02695 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03423 129.3
[M+Na]+ 162.01617 134.7
[M+NH4]+ 157.06077 130.6
[M+K]+ 177.99011 128.3
[M-H]- 138.01967 119.4
[M+Na-2H]- 160.00162 129.6
[M]+ 139.02640 125.3
[M]- 139.02750 125.3
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