CID 2758835

54557-81-2

Structural Information

Molecular Formula
C12H12O5
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)
InChIKey
LMDXEMFSAHAGGP-UHFFFAOYSA-N
Compound name
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

41
Patents

236.06847 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 148.8
[M+Na]+ 259.05769 154.7
[M-H]- 235.06119 152.8
[M+NH4]+ 254.10229 163.7
[M+K]+ 275.03163 155.3
[M+H-H2O]+ 219.06573 142.6
[M+HCOO]- 281.06667 165.5
[M+CH3COO]- 295.08232 188.0
[M+Na-2H]- 257.04314 155.1
[M]+ 236.06792 150.1
[M]- 236.06902 150.1
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