CID 20836331

Ns00065552

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCCOC1(C=CC=CC1/C=C/C(=O)O)O
InChI
InChI=1S/C13H18O4/c1-2-3-10-17-13(16)9-5-4-6-11(13)7-8-12(14)15/h4-9,11,16H,2-3,10H2,1H3,(H,14,15)/b8-7+
InChIKey
VNTBTJVSUCNHAP-BQYQJAHWSA-N
Compound name
(E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12051 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.127786 154.5
[M+Na]+ 261.109728 160.3
[M-H]- 237.113234 154.9
[M+NH4]+ 256.154333 172.7
[M+K]+ 277.083668 157.6
[M+H-H2O]+ 221.117770 149.4
[M+HCOO]- 283.118711 173.5
[M+CH3COO]- 297.134361 185.9
[M+Na-2H]- 259.095176 158.0
[M]+ 238.11996142 155.1
[M]- 238.12105858 155.1
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.