CID 6448376

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

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]+ 235.06011 147.6
[M+Na]+ 257.04205 153.9
[M-H]- 233.04555 151.7
[M+NH4]+ 252.08665 162.7
[M+K]+ 273.01599 153.9
[M+H-H2O]+ 217.05009 141.5
[M+HCOO]- 279.05103 164.5
[M+CH3COO]- 293.06668 186.6
[M+Na-2H]- 255.02750 153.9
[M]+ 234.05228 148.2
[M]- 234.05338 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