CID 145459124

Mono-carboxy isononyl phthalate

Structural Information

Molecular Formula
C18H24O6
SMILES
CC(CCCCCCCC(=O)O)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C18H24O6/c1-13(9-5-3-2-4-6-12-16(19)20)24-18(23)15-11-8-7-10-14(15)17(21)22/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,19,20)(H,21,22)
InChIKey
IOWADRRGIUUGJH-UHFFFAOYSA-N
Compound name
2-(9-carboxynonan-2-yloxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16458 180.1
[M+Na]+ 359.14652 183.0
[M-H]- 335.15002 179.7
[M+NH4]+ 354.19112 191.7
[M+K]+ 375.12046 181.0
[M+H-H2O]+ 319.15456 172.9
[M+HCOO]- 381.15550 196.5
[M+CH3COO]- 395.17115 207.1
[M+Na-2H]- 357.13197 177.2
[M]+ 336.15675 183.8
[M]- 336.15785 183.8
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.