CID 92344

Bis(2-propylheptyl) phthalate

Structural Information

Molecular Formula
C28H46O4
SMILES
CCCCCC(CCC)COC(=O)C1=CC=CC=C1C(=O)OCC(CCC)CCCCC
InChI
InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
InChIKey
MTYUOIVEVPTXFX-UHFFFAOYSA-N
Compound name
bis(2-propylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

2280
Patents

446.3396 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 221.8
[M+Na]+ 469.32882 221.4
[M-H]- 445.33232 222.3
[M+NH4]+ 464.37342 230.6
[M+K]+ 485.30276 218.0
[M+H-H2O]+ 429.33686 212.6
[M+HCOO]- 491.33780 237.1
[M+CH3COO]- 505.35345 237.1
[M+Na-2H]- 467.31427 214.3
[M]+ 446.33905 230.6
[M]- 446.34015 230.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe