CID 21540878

1-cyanocyclobutanecarboxylic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1CC(C1)(C#N)C(=O)O
InChI
InChI=1S/C6H7NO2/c7-4-6(5(8)9)2-1-3-6/h1-3H2,(H,8,9)
InChIKey
UMPNPEAXNWBDME-UHFFFAOYSA-N
Compound name
1-cyanocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

125.047676 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 122.3
[M+Na]+ 148.036894 130.1
[M-H]- 124.040400 125.2
[M+NH4]+ 143.081499 137.5
[M+K]+ 164.010834 132.6
[M+H-H2O]+ 108.044936 108.1
[M+HCOO]- 170.045877 139.6
[M+CH3COO]- 184.061527 184.1
[M+Na-2H]- 146.022342 128.4
[M]+ 125.04712742 123.9
[M]- 125.04822458 123.9
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