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]+ 311.14891 171.8
[M+Na]+ 333.13085 176.8
[M-H]- 309.13435 174.5
[M+NH4]+ 328.17545 186.3
[M+K]+ 349.10479 176.4
[M+H-H2O]+ 293.13889 164.1
[M+HCOO]- 355.13983 193.7
[M+CH3COO]- 369.15548 204.3
[M+Na-2H]- 331.11630 173.3
[M]+ 310.14108 180.5
[M]- 310.14218 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.