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
3
Annotation Hits

32
References

10362
Patents

238.08412 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 150.4
[M+Na]+ 261.073338 157.5
[M-H]- 237.076844 151.4
[M+NH4]+ 256.117943 166.8
[M+K]+ 277.047278 155.1
[M+H-H2O]+ 221.081380 144.4
[M+HCOO]- 283.082321 171.4
[M+CH3COO]- 297.097971 187.0
[M+Na-2H]- 259.058786 153.6
[M]+ 238.08357142 153.6
[M]- 238.08466858 153.6
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