CID 6423868

Pentyl decyl phthalate

Structural Information

Molecular Formula
C23H36O4
SMILES
CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC
InChI
InChI=1S/C23H36O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3
InChIKey
XHKLYUHRVRGLII-UHFFFAOYSA-N
Compound name
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

376.26135 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.268626 198.9
[M+Na]+ 399.250568 201.1
[M-H]- 375.254074 200.3
[M+NH4]+ 394.295173 210.8
[M+K]+ 415.224508 197.8
[M+H-H2O]+ 359.258610 190.3
[M+HCOO]- 421.259551 218.0
[M+CH3COO]- 435.275201 220.9
[M+Na-2H]- 397.236016 196.4
[M]+ 376.26080142 207.2
[M]- 376.26189858 207.2
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

patents stripe