CID 155898867

1684398-38-6

Structural Information

Molecular Formula
C16H22O5
SMILES
CCC(CCC(C)O)COC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C16H22O5/c1-3-12(5-4-11(2)17)10-21-16(20)14-8-6-13(7-9-14)15(18)19/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,18,19)
InChIKey
ODRKAFOVPBFSIN-UHFFFAOYSA-N
Compound name
4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.14673 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15401 169.4
[M+Na]+ 317.13595 177.5
[M+NH4]+ 312.18055 173.8
[M+K]+ 333.10989 174.4
[M-H]- 293.13945 167.6
[M+Na-2H]- 315.12140 171.0
[M]+ 294.14618 169.5
[M]- 294.14728 169.5
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.