CID 121232681

Monocarboxyoctyl phthalate

Structural Information

Molecular Formula
C17H22O6
SMILES
CC(CCCC(C)C(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C17H22O6/c1-11(6-5-7-12(2)15(18)19)10-23-17(22)14-9-4-3-8-13(14)16(20)21/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
JJZDVFQRUJRRSA-UHFFFAOYSA-N
Compound name
2-(6-carboxy-2-methylheptoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.14163 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14891 174.7
[M+Na]+ 345.13085 181.7
[M+NH4]+ 340.17545 177.8
[M+K]+ 361.10479 179.8
[M-H]- 321.13435 171.8
[M+Na-2H]- 343.11630 175.1
[M]+ 322.14108 174.2
[M]- 322.14218 174.2
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

No patent data available for this compound.