CID 1472182

(e)-4-oxo-6-phenyl-5-hexenoic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
C1=CC=C(C=C1)/C=C/C(=O)CCC(=O)O
InChI
InChI=1S/C12H12O3/c13-11(8-9-12(14)15)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)/b7-6+
InChIKey
WHJRPMKIJXEPDG-VOTSOKGWSA-N
Compound name
(E)-4-oxo-6-phenylhex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

27
Patents

204.07864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 144.7
[M+Na]+ 227.06786 150.8
[M-H]- 203.07136 146.6
[M+NH4]+ 222.11246 162.7
[M+K]+ 243.04180 147.9
[M+H-H2O]+ 187.07590 138.7
[M+HCOO]- 249.07684 166.1
[M+CH3COO]- 263.09249 182.2
[M+Na-2H]- 225.05331 148.4
[M]+ 204.07809 144.7
[M]- 204.07919 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