CID 6435326

Brn 2293125

Structural Information

Molecular Formula
C16H9Cl2NO2
SMILES
C1=CC=C(C(=C1)/C(=C\C2=CC(=C(C=C2)Cl)Cl)/C#N)C(=O)O
InChI
InChI=1S/C16H9Cl2NO2/c17-14-6-5-10(8-15(14)18)7-11(9-19)12-3-1-2-4-13(12)16(20)21/h1-8H,(H,20,21)/b11-7-
InChIKey
HTDNSBXHAJCHHL-XFFZJAGNSA-N
Compound name
2-[(E)-1-cyano-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.00104 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.00832 172.7
[M+Na]+ 339.99026 184.7
[M-H]- 315.99376 176.8
[M+NH4]+ 335.03486 186.4
[M+K]+ 355.96420 175.5
[M+H-H2O]+ 299.99830 161.3
[M+HCOO]- 361.99924 181.8
[M+CH3COO]- 376.01489 211.7
[M+Na-2H]- 337.97571 173.0
[M]+ 317.00049 170.2
[M]- 317.00159 170.2
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.