CID 18475319

2-(1-cyanocyclopropyl)acetic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1CC1(CC(=O)O)C#N
InChI
InChI=1S/C6H7NO2/c7-4-6(1-2-6)3-5(8)9/h1-3H2,(H,8,9)
InChIKey
NOZDYYIGNWYVNI-UHFFFAOYSA-N
Compound name
2-(1-cyanocyclopropyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

125.047676 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 122.7
[M+Na]+ 148.036894 138.3
[M-H]- 124.040400 128.6
[M+NH4]+ 143.081499 141.3
[M+K]+ 164.010834 133.6
[M+H-H2O]+ 108.044936 115.2
[M+HCOO]- 170.045877 143.4
[M+CH3COO]- 184.061527 184.5
[M+Na-2H]- 146.022342 131.4
[M]+ 125.04712742 122.3
[M]- 125.04822458 122.3
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