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]+ 165.06586 141.8
[M+Na]+ 187.04780 160.6
[M-H]- 163.05130 149.8
[M+NH4]+ 182.09240 157.6
[M+K]+ 203.02174 153.3
[M+H-H2O]+ 147.05584 134.2
[M+HCOO]- 209.05678 156.2
[M+CH3COO]- 223.07243 213.3
[M+Na-2H]- 185.03325 147.9
[M]+ 164.05803 140.2
[M]- 164.05913 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