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
2
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 169.9
[M+Na]+ 317.13595 173.6
[M-H]- 293.13945 170.0
[M+NH4]+ 312.18055 183.5
[M+K]+ 333.10989 172.0
[M+H-H2O]+ 277.14399 163.3
[M+HCOO]- 339.14493 186.6
[M+CH3COO]- 353.16058 199.9
[M+Na-2H]- 315.12140 167.9
[M]+ 294.14618 172.2
[M]- 294.14728 172.2
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.