CID 54069063

74650-11-6

Structural Information

Molecular Formula
C5H5NO2
SMILES
C1[C@@H]([C@@H]1C(=O)O)C#N
InChI
InChI=1S/C5H5NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1H2,(H,7,8)/t3-,4-/m1/s1
InChIKey
MFCBCXRMDAOFOT-QWWZWVQMSA-N
Compound name
(1R,2S)-2-cyanocyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

111.03203 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.03931 116.9
[M+Na]+ 134.02125 132.7
[M-H]- 110.02475 122.7
[M+NH4]+ 129.06585 134.4
[M+K]+ 149.99519 128.0
[M+H-H2O]+ 94.029290 108.4
[M+HCOO]- 156.03023 138.0
[M+CH3COO]- 170.04588 183.3
[M+Na-2H]- 132.00670 124.4
[M]+ 111.03148 116.0
[M]- 111.03258 116.0
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