CID 6448376

2-butenoic acid, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-, (e)-

Structural Information

Molecular Formula
C12H10O5
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C12H10O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1-4,7H,5-6H2,(H,14,15)/b4-2+
InChIKey
XVDHSBPWPNBZNT-DUXPYHPUSA-N
Compound name
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.05283 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.060106 147.6
[M+Na]+ 257.042048 153.9
[M-H]- 233.045554 151.7
[M+NH4]+ 252.086653 162.7
[M+K]+ 273.015988 153.9
[M+H-H2O]+ 217.050090 141.5
[M+HCOO]- 279.051031 164.5
[M+CH3COO]- 293.066681 186.6
[M+Na-2H]- 255.027496 153.9
[M]+ 234.05228142 148.2
[M]- 234.05337858 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe