CID 5702659

29582-31-8

Structural Information

Molecular Formula
C12H12O4
SMILES
CCOC1=CC=C(C=C1)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C12H12O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-8H,2H2,1H3,(H,14,15)/b8-7+
InChIKey
WKIKNOMECIZQHQ-BQYQJAHWSA-N
Compound name
(E)-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

150
Patents

220.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 146.7
[M+Na]+ 243.06278 153.6
[M-H]- 219.06628 148.9
[M+NH4]+ 238.10738 164.2
[M+K]+ 259.03672 151.3
[M+H-H2O]+ 203.07082 140.7
[M+HCOO]- 265.07176 168.3
[M+CH3COO]- 279.08741 185.5
[M+Na-2H]- 241.04823 149.7
[M]+ 220.07301 148.5
[M]- 220.07411 148.5
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