CID 3433008

2-[(3-methoxyphenyl)methylidene]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]+ 251.091396 154.7
[M+Na]+ 273.073338 160.3
[M-H]- 249.076844 155.3
[M+NH4]+ 268.117943 170.1
[M+K]+ 289.047278 158.1
[M+H-H2O]+ 233.081380 148.6
[M+HCOO]- 295.082321 173.6
[M+CH3COO]- 309.097971 189.2
[M+Na-2H]- 271.058786 155.5
[M]+ 250.08357142 155.8
[M]- 250.08466858 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