CID 3020699

Bis(3-cyclohexylpropyl) phthalate

Structural Information

Molecular Formula
C26H38O4
SMILES
C1CCC(CC1)CCCOC(=O)C2=CC=CC=C2C(=O)OCCCC3CCCCC3
InChI
InChI=1S/C26H38O4/c27-25(29-19-9-15-21-11-3-1-4-12-21)23-17-7-8-18-24(23)26(28)30-20-10-16-22-13-5-2-6-14-22/h7-8,17-18,21-22H,1-6,9-16,19-20H2
InChIKey
IPPGURVEOVWSRH-UHFFFAOYSA-N
Compound name
bis(3-cyclohexylpropyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

414.277 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.284276 206.1
[M+Na]+ 437.266218 203.0
[M-H]- 413.269724 211.7
[M+NH4]+ 432.310823 214.5
[M+K]+ 453.240158 199.3
[M+H-H2O]+ 397.274260 195.4
[M+HCOO]- 459.275201 218.0
[M+CH3COO]- 473.290851 223.9
[M+Na-2H]- 435.251666 201.1
[M]+ 414.27645142 201.0
[M]- 414.27754858 201.0
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