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
2
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]+ 337.164576 179.7
[M+Na]+ 359.146518 182.4
[M-H]- 335.150024 179.5
[M+NH4]+ 354.191123 191.3
[M+K]+ 375.120458 181.0
[M+H-H2O]+ 319.154560 172.7
[M+HCOO]- 381.155501 195.1
[M+CH3COO]- 395.171151 208.1
[M+Na-2H]- 357.131966 175.6
[M]+ 336.15675142 182.8
[M]- 336.15784858 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.