CID 44153904

Nonylphenyl hydrogen glutarate

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCCCCCCC1=CC=CC=C1OC(=O)CCCC(=O)O
InChI
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-12-17-13-9-10-14-18(17)24-20(23)16-11-15-19(21)22/h9-10,13-14H,2-8,11-12,15-16H2,1H3,(H,21,22)
InChIKey
PQBJNSYXHMLIDE-UHFFFAOYSA-N
Compound name
5-(2-nonylphenoxy)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 185.3
[M+Na]+ 357.20364 188.3
[M-H]- 333.20714 185.8
[M+NH4]+ 352.24824 198.1
[M+K]+ 373.17758 184.8
[M+H-H2O]+ 317.21168 177.5
[M+HCOO]- 379.21262 203.8
[M+CH3COO]- 393.22827 210.2
[M+Na-2H]- 355.18909 183.9
[M]+ 334.21387 190.6
[M]- 334.21497 190.6
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

No patent data available for this compound.