CID 3015239

Bis(nonylphenyl) adipate

Structural Information

Molecular Formula
C36H54O4
SMILES
CCCCCCCCCC1=CC=CC=C1OC(=O)CCCCC(=O)OC2=CC=CC=C2CCCCCCCCC
InChI
InChI=1S/C36H54O4/c1-3-5-7-9-11-13-15-23-31-25-17-19-27-33(31)39-35(37)29-21-22-30-36(38)40-34-28-20-18-26-32(34)24-16-14-12-10-8-6-4-2/h17-20,25-28H,3-16,21-24,29-30H2,1-2H3
InChIKey
NECICMYQQDSCJO-UHFFFAOYSA-N
Compound name
bis(2-nonylphenyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.4022 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.40948 250.3
[M+Na]+ 573.39142 248.6
[M-H]- 549.39492 252.9
[M+NH4]+ 568.43602 254.4
[M+K]+ 589.36536 242.0
[M+H-H2O]+ 533.39946 238.2
[M+HCOO]- 595.40040 266.0
[M+CH3COO]- 609.41605 255.4
[M+Na-2H]- 571.37687 242.6
[M]+ 550.40165 260.3
[M]- 550.40275 260.3
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.