CID 367950

2-(4-methoxybenzylidene)malonic acid

Structural Information

Molecular Formula
C11H10O5
SMILES
COC1=CC=C(C=C1)C=C(C(=O)O)C(=O)O
InChI
InChI=1S/C11H10O5/c1-16-8-4-2-7(3-5-8)6-9(10(12)13)11(14)15/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKey
QYXHQRJWUMDWGJ-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)methylidene]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1443
Patents

222.05283 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06011 145.4
[M+Na]+ 245.04205 151.8
[M-H]- 221.04555 146.4
[M+NH4]+ 240.08665 161.9
[M+K]+ 261.01599 150.1
[M+H-H2O]+ 205.05009 139.7
[M+HCOO]- 267.05103 165.0
[M+CH3COO]- 281.06668 183.2
[M+Na-2H]- 243.02750 147.2
[M]+ 222.05228 145.8
[M]- 222.05338 145.8
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