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
trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

111.03203 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.039306 116.9
[M+Na]+ 134.021248 132.7
[M-H]- 110.024754 122.7
[M+NH4]+ 129.065853 134.4
[M+K]+ 149.995188 128.0
[M+H-H2O]+ 94.029290 108.4
[M+HCOO]- 156.030231 138.0
[M+CH3COO]- 170.045881 183.3
[M+Na-2H]- 132.006696 124.4
[M]+ 111.03148142 116.0
[M]- 111.03257858 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