CID 71578966

Lahorenoic acid a

Structural Information

Molecular Formula
C16H20O3
SMILES
CC(=O)/C=C/C1=CC=CC=C1CCCCCC(=O)O
InChI
InChI=1S/C16H20O3/c1-13(17)11-12-15-9-6-5-8-14(15)7-3-2-4-10-16(18)19/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,18,19)/b12-11+
InChIKey
LIQKTQMCDRLBJR-VAWYXSNFSA-N
Compound name
6-[2-[(E)-3-oxobut-1-enyl]phenyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.14124 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14852 162.4
[M+Na]+ 283.13046 167.6
[M-H]- 259.13396 163.8
[M+NH4]+ 278.17506 178.3
[M+K]+ 299.10440 163.8
[M+H-H2O]+ 243.13850 155.8
[M+HCOO]- 305.13944 182.4
[M+CH3COO]- 319.15509 195.5
[M+Na-2H]- 281.11591 163.2
[M]+ 260.14069 164.2
[M]- 260.14179 164.2
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

No patent data available for this compound.