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

4
Patents

139.02695 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.034226 123.4
[M+Na]+ 162.016168 132.0
[M-H]- 138.019674 126.5
[M+NH4]+ 157.060773 138.2
[M+K]+ 177.990108 134.7
[M+H-H2O]+ 122.024210 109.3
[M+HCOO]- 184.025151 141.0
[M+CH3COO]- 198.040801 186.1
[M+Na-2H]- 160.001616 129.0
[M]+ 139.02640142 126.0
[M]- 139.02749858 126.0
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