CID 91646199

2-cyano-3-(4-cyanophenyl)propanoic acid

Structural Information

Molecular Formula
C11H8N2O2
SMILES
C1=CC(=CC=C1CC(C#N)C(=O)O)C#N
InChI
InChI=1S/C11H8N2O2/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-4,10H,5H2,(H,14,15)
InChIKey
DSECWSXVNFIMLO-UHFFFAOYSA-N
Compound name
2-cyano-3-(4-cyanophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.05858 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.065856 158.6
[M+Na]+ 223.047798 167.7
[M-H]- 199.051304 161.1
[M+NH4]+ 218.092403 170.5
[M+K]+ 239.021738 164.2
[M+H-H2O]+ 183.055840 143.6
[M+HCOO]- 245.056781 169.6
[M+CH3COO]- 259.072431 215.4
[M+Na-2H]- 221.033246 159.2
[M]+ 200.05803142 150.2
[M]- 200.05912858 150.2
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

No patent data available for this compound.