CID 5374688

100-31-2

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b2-1+
InChIKey
SBBQDUFLZGOASY-OWOJBTEDSA-N
Compound name
4-[(E)-2-(4-carboxyphenyl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

4363
Patents

268.07355 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 158.9
[M+Na]+ 291.062768 165.7
[M-H]- 267.066274 163.2
[M+NH4]+ 286.107373 173.5
[M+K]+ 307.036708 161.3
[M+H-H2O]+ 251.070810 151.9
[M+HCOO]- 313.071751 179.1
[M+CH3COO]- 327.087401 192.3
[M+Na-2H]- 289.048216 161.2
[M]+ 268.07300142 158.1
[M]- 268.07409858 158.1
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.