CID 3085682

((2,5-dimethoxyphenyl)methyl)propanedioic acid

Structural Information

Molecular Formula
C12H14O6
SMILES
COC1=CC(=C(C=C1)OC)CC(C(=O)O)C(=O)O
InChI
InChI=1S/C12H14O6/c1-17-8-3-4-10(18-2)7(5-8)6-9(11(13)14)12(15)16/h3-5,9H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
HSUUQNZJIBIZOS-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethoxyphenyl)methyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

254.07904 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08632 152.8
[M+Na]+ 277.06826 159.2
[M-H]- 253.07176 153.9
[M+NH4]+ 272.11286 168.2
[M+K]+ 293.04220 158.6
[M+H-H2O]+ 237.07630 146.8
[M+HCOO]- 299.07724 172.0
[M+CH3COO]- 313.09289 191.1
[M+Na-2H]- 275.05371 153.6
[M]+ 254.07849 156.2
[M]- 254.07959 156.2
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