CID 105533174

1903425-85-3

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1C[C@H]([C@@H]1C#N)C(=O)O
InChI
InChI=1S/C6H7NO2/c7-3-4-1-2-5(4)6(8)9/h4-5H,1-2H2,(H,8,9)/t4-,5+/m0/s1
InChIKey
IGBHPXFFSBIMKR-CRCLSJGQSA-N
Compound name
cis-(1R,2R)-2-cyanocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

125.047676 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 119.7
[M+Na]+ 148.036894 127.2
[M-H]- 124.040400 122.4
[M+NH4]+ 143.081499 133.3
[M+K]+ 164.010834 130.5
[M+H-H2O]+ 108.044936 104.4
[M+HCOO]- 170.045877 137.0
[M+CH3COO]- 184.061527 185.5
[M+Na-2H]- 146.022342 124.4
[M]+ 125.04712742 121.3
[M]- 125.04822458 121.3
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