CID 2064023

1164517-01-4

Structural Information

Molecular Formula
C12H12O3
SMILES
C=CCOC1=CC=CC=C1/C=C/C(=O)O
InChI
InChI=1S/C12H12O3/c1-2-9-15-11-6-4-3-5-10(11)7-8-12(13)14/h2-8H,1,9H2,(H,13,14)/b8-7+
InChIKey
JNLHYSQRNTVMGI-BQYQJAHWSA-N
Compound name
(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

21
Patents

204.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 143.7
[M+Na]+ 227.067858 150.9
[M-H]- 203.071364 145.8
[M+NH4]+ 222.112463 162.0
[M+K]+ 243.041798 147.6
[M+H-H2O]+ 187.075900 137.9
[M+HCOO]- 249.076841 166.1
[M+CH3COO]- 263.092491 182.5
[M+Na-2H]- 225.053306 147.9
[M]+ 204.07809142 144.7
[M]- 204.07918858 144.7
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