CID 5356206

(3e)-2-oxo-4-phenylbut-3-enoic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
C1=CC=C(C=C1)/C=C/C(=O)C(=O)O
InChI
InChI=1S/C10H8O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+
InChIKey
YQOUMBVFEWZLME-VOTSOKGWSA-N
Compound name
(E)-2-oxo-4-phenylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

176.04735 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05463 135.3
[M+Na]+ 199.03657 142.3
[M-H]- 175.04007 137.6
[M+NH4]+ 194.08117 154.4
[M+K]+ 215.01051 139.9
[M+H-H2O]+ 159.04461 129.8
[M+HCOO]- 221.04555 157.4
[M+CH3COO]- 235.06120 176.2
[M+Na-2H]- 197.02202 140.1
[M]+ 176.04680 134.6
[M]- 176.04790 134.6
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