CID 759280

1,4-phenylenediacrylic acid

Structural Information

Molecular Formula
C12H10O4
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)/C=C/C(=O)O
InChI
InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+
InChIKey
AAFXQFIGKBLKMC-KQQUZDAGSA-N
Compound name
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1414
Patents

218.0579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06518 146.2
[M+Na]+ 241.04712 153.0
[M-H]- 217.05062 147.1
[M+NH4]+ 236.09172 163.1
[M+K]+ 257.02106 149.3
[M+H-H2O]+ 201.05516 140.6
[M+HCOO]- 263.05610 166.5
[M+CH3COO]- 277.07175 181.5
[M+Na-2H]- 239.03257 148.8
[M]+ 218.05735 145.4
[M]- 218.05845 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe