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]+ 335.221696 185.3
[M+Na]+ 357.203638 188.3
[M-H]- 333.207144 185.8
[M+NH4]+ 352.248243 198.1
[M+K]+ 373.177578 184.8
[M+H-H2O]+ 317.211680 177.5
[M+HCOO]- 379.212621 203.8
[M+CH3COO]- 393.228271 210.2
[M+Na-2H]- 355.189086 183.9
[M]+ 334.21387142 190.6
[M]- 334.21496858 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.