CID 44152680

Nonylphenyl hydrogen adipate

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCCCCCCC1=CC=CC=C1OC(=O)CCCCC(=O)O
InChI
InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-13-18-14-9-10-15-19(18)25-21(24)17-12-11-16-20(22)23/h9-10,14-15H,2-8,11-13,16-17H2,1H3,(H,22,23)
InChIKey
JTGBFUOKEMPUSH-UHFFFAOYSA-N
Compound name
6-(2-nonylphenoxy)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 189.8
[M+Na]+ 371.219288 192.4
[M-H]- 347.222794 190.1
[M+NH4]+ 366.263893 202.1
[M+K]+ 387.193228 188.6
[M+H-H2O]+ 331.227330 181.8
[M+HCOO]- 393.228271 208.0
[M+CH3COO]- 407.243921 213.2
[M+Na-2H]- 369.204736 187.9
[M]+ 348.22952142 195.5
[M]- 348.23061858 195.5
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.