CID 72162

Velaresol

Structural Information

Molecular Formula
C12H14O5
SMILES
C1=CC(=C(C(=C1)OCCCCC(=O)O)C=O)O
InChI
InChI=1S/C12H14O5/c13-8-9-10(14)4-3-5-11(9)17-7-2-1-6-12(15)16/h3-5,8,14H,1-2,6-7H2,(H,15,16)
InChIKey
NSUDGNLOXMLAEB-UHFFFAOYSA-N
Compound name
5-(2-formyl-3-hydroxyphenoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

9858
Patents

238.08412 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09140 152.1
[M+Na]+ 261.07334 162.4
[M+NH4]+ 256.11794 157.5
[M+K]+ 277.04728 157.9
[M-H]- 237.07684 151.1
[M+Na-2H]- 259.05879 155.5
[M]+ 238.08357 152.9
[M]- 238.08467 152.9
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