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]+ 349.23735 189.8
[M+Na]+ 371.21929 192.4
[M-H]- 347.22279 190.1
[M+NH4]+ 366.26389 202.1
[M+K]+ 387.19323 188.6
[M+H-H2O]+ 331.22733 181.8
[M+HCOO]- 393.22827 208.0
[M+CH3COO]- 407.24392 213.2
[M+Na-2H]- 369.20474 187.9
[M]+ 348.22952 195.5
[M]- 348.23062 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.