CID 471997

(2r,3r)-2,3-bis[(3,4-difluorobenzoyl)oxy]butanedioic acid

Structural Information

Molecular Formula
C18H10F4O8
SMILES
C1=CC(=C(C=C1C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC(=C(C=C2)F)F)C(=O)O)F)F
InChI
InChI=1S/C18H10F4O8/c19-9-3-1-7(5-11(9)21)17(27)29-13(15(23)24)14(16(25)26)30-18(28)8-2-4-10(20)12(22)6-8/h1-6,13-14H,(H,23,24)(H,25,26)/t13-,14-/m1/s1
InChIKey
JCZWQKFRLKCJDO-ZIAGYGMSSA-N
Compound name
(2R,3R)-2,3-bis[(3,4-difluorobenzoyl)oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.0312 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.03848 185.2
[M+Na]+ 453.02042 191.4
[M-H]- 429.02392 184.3
[M+NH4]+ 448.06502 192.5
[M+K]+ 468.99436 189.9
[M+H-H2O]+ 413.02846 174.0
[M+HCOO]- 475.02940 197.2
[M+CH3COO]- 489.04505 223.2
[M+Na-2H]- 451.00587 178.9
[M]+ 430.03065 184.0
[M]- 430.03175 184.0
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.