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]+ 201.06586 158.6
[M+Na]+ 223.04780 167.7
[M-H]- 199.05130 161.1
[M+NH4]+ 218.09240 170.5
[M+K]+ 239.02174 164.2
[M+H-H2O]+ 183.05584 143.6
[M+HCOO]- 245.05678 169.6
[M+CH3COO]- 259.07243 215.4
[M+Na-2H]- 221.03325 159.2
[M]+ 200.05803 150.2
[M]- 200.05913 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.