CID 121232680

2-(7-carboxy-2-methyloctoxy)carbonylbenzoic acid

Structural Information

Molecular Formula
C18H24O6
SMILES
CC(CCCCC(C)C(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C18H24O6/c1-12(7-3-4-8-13(2)16(19)20)11-24-18(23)15-10-6-5-9-14(15)17(21)22/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
RELGYNUSJXUKGN-UHFFFAOYSA-N
Compound name
2-(7-carboxy-2-methyloctoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.1573 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16458 179.7
[M+Na]+ 359.14652 182.4
[M-H]- 335.15002 179.5
[M+NH4]+ 354.19112 191.3
[M+K]+ 375.12046 181.0
[M+H-H2O]+ 319.15456 172.7
[M+HCOO]- 381.15550 195.1
[M+CH3COO]- 395.17115 208.1
[M+Na-2H]- 357.13197 175.6
[M]+ 336.15675 182.8
[M]- 336.15785 182.8
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.