CID 18475310

2-cyano-2-cyclopropylacetic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1CC1C(C#N)C(=O)O
InChI
InChI=1S/C6H7NO2/c7-3-5(6(8)9)4-1-2-4/h4-5H,1-2H2,(H,8,9)
InChIKey
KWQUZOFZLMKCNC-UHFFFAOYSA-N
Compound name
2-cyano-2-cyclopropylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

125.047676 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 121.8
[M+Na]+ 148.036894 136.2
[M-H]- 124.040400 127.1
[M+NH4]+ 143.081499 138.5
[M+K]+ 164.010834 131.6
[M+H-H2O]+ 108.044936 113.0
[M+HCOO]- 170.045877 141.8
[M+CH3COO]- 184.061527 185.6
[M+Na-2H]- 146.022342 128.3
[M]+ 125.04712742 120.3
[M]- 125.04822458 120.3
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