CID 65042

578-19-8

Structural Information

Molecular Formula
C18H14O8
SMILES
C1=CC=C(C(=C1)C(=O)O)OC(=O)CCC(=O)OC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H14O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKey
PREOBXYMXLETCA-UHFFFAOYSA-N
Compound name
2-[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

782
Patents

358.06888 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 176.6
[M+Na]+ 381.05810 181.3
[M-H]- 357.06160 180.4
[M+NH4]+ 376.10270 186.7
[M+K]+ 397.03204 180.2
[M+H-H2O]+ 341.06614 168.4
[M+HCOO]- 403.06708 194.9
[M+CH3COO]- 417.08273 207.8
[M+Na-2H]- 379.04355 176.1
[M]+ 358.06833 180.1
[M]- 358.06943 180.1
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

patents stripe