CID 88403

Bis(3-phenylpropyl) phthalate

Structural Information

Molecular Formula
C26H26O4
SMILES
C1=CC=C(C=C1)CCCOC(=O)C2=CC=CC=C2C(=O)OCCCC3=CC=CC=C3
InChI
InChI=1S/C26H26O4/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/h1-8,11-14,17-18H,9-10,15-16,19-20H2
InChIKey
YCPGFFUNLDSSRX-UHFFFAOYSA-N
Compound name
bis(3-phenylpropyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

402.1831 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19038 200.9
[M+Na]+ 425.17232 203.9
[M-H]- 401.17582 209.0
[M+NH4]+ 420.21692 210.3
[M+K]+ 441.14626 199.1
[M+H-H2O]+ 385.18036 189.9
[M+HCOO]- 447.18130 221.4
[M+CH3COO]- 461.19695 221.6
[M+Na-2H]- 423.15777 201.6
[M]+ 402.18255 204.2
[M]- 402.18365 204.2
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