CID 6366513

94248-08-5

Structural Information

Molecular Formula
C13H16O4
SMILES
CCCCOC1=CC=CC(=C1O)/C=C/C(=O)O
InChI
InChI=1S/C13H16O4/c1-2-3-9-17-11-6-4-5-10(13(11)16)7-8-12(14)15/h4-8,16H,2-3,9H2,1H3,(H,14,15)/b8-7+
InChIKey
CJSJEUGOFYDQOU-BQYQJAHWSA-N
Compound name
(E)-3-(3-butoxy-2-hydroxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.10486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.7
[M+Na]+ 259.09408 159.5
[M-H]- 235.09758 153.5
[M+NH4]+ 254.13868 169.3
[M+K]+ 275.06802 156.3
[M+H-H2O]+ 219.10212 146.7
[M+HCOO]- 281.10306 173.2
[M+CH3COO]- 295.11871 187.2
[M+Na-2H]- 257.07953 155.2
[M]+ 236.10431 154.7
[M]- 236.10541 154.7
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

No patent data available for this compound.