CID 3433008

2-[(3-methoxyphenyl)methylene]pentanedioic acid

Structural Information

Molecular Formula
C13H14O5
SMILES
COC1=CC=CC(=C1)C=C(CCC(=O)O)C(=O)O
InChI
InChI=1S/C13H14O5/c1-18-11-4-2-3-9(8-11)7-10(13(16)17)5-6-12(14)15/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKey
SQXCGCZWOLVRGM-UHFFFAOYSA-N
Compound name
2-[(3-methoxyphenyl)methylidene]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

250.08412 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 154.7
[M+Na]+ 273.07334 160.3
[M-H]- 249.07684 155.3
[M+NH4]+ 268.11794 170.1
[M+K]+ 289.04728 158.1
[M+H-H2O]+ 233.08138 148.6
[M+HCOO]- 295.08232 173.6
[M+CH3COO]- 309.09797 189.2
[M+Na-2H]- 271.05879 155.5
[M]+ 250.08357 155.8
[M]- 250.08467 155.8
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