CID 14252350

5-formylferulate

Structural Information

Molecular Formula
C11H10O5
SMILES
COC1=CC(=CC(=C1O)C=O)/C=C/C(=O)O
InChI
InChI=1S/C11H10O5/c1-16-9-5-7(2-3-10(13)14)4-8(6-12)11(9)15/h2-6,15H,1H3,(H,13,14)/b3-2+
InChIKey
CDBKCIOGROFMEO-NSCUHMNNSA-N
Compound name
(E)-3-(3-formyl-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

222.05283 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06011 143.8
[M+Na]+ 245.04205 152.6
[M-H]- 221.04555 145.4
[M+NH4]+ 240.08665 161.1
[M+K]+ 261.01599 150.0
[M+H-H2O]+ 205.05009 138.4
[M+HCOO]- 267.05103 165.4
[M+CH3COO]- 281.06668 183.8
[M+Na-2H]- 243.02750 146.8
[M]+ 222.05228 146.3
[M]- 222.05338 146.3
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