CID 170295

40321-99-1

Structural Information

Molecular Formula
C16H22O5
SMILES
CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)
InChIKey
RYPQSGURZSTFSX-UHFFFAOYSA-N
Compound name
2-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

115
References

44
Patents

294.14673 Da
Monoisotopic Mass

2.5
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

patents stripe