CID 77611790

1-cyano-2-methylcyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
CC1CC1(C#N)C(=O)O
InChI
InChI=1S/C6H7NO2/c1-4-2-6(4,3-7)5(8)9/h4H,2H2,1H3,(H,8,9)
InChIKey
UPXVFPBFTSFMOJ-UHFFFAOYSA-N
Compound name
1-cyano-2-methylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

125.047676 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 121.7
[M+Na]+ 148.036894 138.0
[M-H]- 124.040400 127.9
[M+NH4]+ 143.081499 140.6
[M+K]+ 164.010834 133.4
[M+H-H2O]+ 108.044936 114.5
[M+HCOO]- 170.045877 142.4
[M+CH3COO]- 184.061527 185.5
[M+Na-2H]- 146.022342 129.8
[M]+ 125.04712742 121.6
[M]- 125.04822458 121.6
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