CID 736186

Isoferulic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O)O
InChI
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKey
QURCVMIEKCOAJU-HWKANZROSA-N
Compound name
(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

72
References

2157
Patents

194.0579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 138.7
[M+Na]+ 217.047118 146.9
[M-H]- 193.050624 140.2
[M+NH4]+ 212.091723 157.1
[M+K]+ 233.021058 144.4
[M+H-H2O]+ 177.055160 133.4
[M+HCOO]- 239.056101 160.3
[M+CH3COO]- 253.071751 178.1
[M+Na-2H]- 215.032566 142.9
[M]+ 194.05735142 139.7
[M]- 194.05844858 139.7
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