CID 3020871

Bis(3-methoxypropyl) phthalate

Structural Information

Molecular Formula
C16H22O6
SMILES
COCCCOC(=O)C1=CC=CC=C1C(=O)OCCCOC
InChI
InChI=1S/C16H22O6/c1-19-9-5-11-21-15(17)13-7-3-4-8-14(13)16(18)22-12-6-10-20-2/h3-4,7-8H,5-6,9-12H2,1-2H3
InChIKey
BLXLORWYXGINLY-UHFFFAOYSA-N
Compound name
bis(3-methoxypropyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.14163 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.148906 171.8
[M+Na]+ 333.130848 176.8
[M-H]- 309.134354 174.5
[M+NH4]+ 328.175453 186.3
[M+K]+ 349.104788 176.4
[M+H-H2O]+ 293.138890 164.1
[M+HCOO]- 355.139831 193.7
[M+CH3COO]- 369.155481 204.3
[M+Na-2H]- 331.116296 173.3
[M]+ 310.14108142 180.5
[M]- 310.14217858 180.5
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.