CID 3062442

4-((5-hydroxypentyl)oxy)benzoic acid

Structural Information

Molecular Formula
C12H16O4
SMILES
C1=CC(=CC=C1C(=O)O)OCCCCCO
InChI
InChI=1S/C12H16O4/c13-8-2-1-3-9-16-11-6-4-10(5-7-11)12(14)15/h4-7,13H,1-3,8-9H2,(H,14,15)
InChIKey
DSKAHWKQBWNZCK-UHFFFAOYSA-N
Compound name
4-(5-hydroxypentoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

224.10486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 149.8
[M+Na]+ 247.094078 155.8
[M-H]- 223.097584 150.4
[M+NH4]+ 242.138683 166.6
[M+K]+ 263.068018 153.4
[M+H-H2O]+ 207.102120 143.7
[M+HCOO]- 269.103061 170.5
[M+CH3COO]- 283.118711 184.4
[M+Na-2H]- 245.079526 153.5
[M]+ 224.10431142 151.9
[M]- 224.10540858 151.9
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

patents stripe