CID 121552974

1,3-dicyano-2,2-dimethylcyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CC1(C(C1(C#N)C(=O)O)C#N)C
InChI
InChI=1S/C8H8N2O2/c1-7(2)5(3-9)8(7,4-10)6(11)12/h5H,1-2H3,(H,11,12)
InChIKey
YUNPYIYNBOJIBT-UHFFFAOYSA-N
Compound name
1,3-dicyano-2,2-dimethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

164.05858 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.065856 141.8
[M+Na]+ 187.047798 160.6
[M-H]- 163.051304 149.8
[M+NH4]+ 182.092403 157.6
[M+K]+ 203.021738 153.3
[M+H-H2O]+ 147.055840 134.2
[M+HCOO]- 209.056781 156.2
[M+CH3COO]- 223.072431 213.3
[M+Na-2H]- 185.033246 147.9
[M]+ 164.05803142 140.2
[M]- 164.05912858 140.2
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