CID 201406

Benzoic acid, 2,2'-(2-oxo-1,3-propanediyl)bis-

Structural Information

Molecular Formula
C17H14O5
SMILES
C1=CC=C(C(=C1)CC(=O)CC2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C17H14O5/c18-13(9-11-5-1-3-7-14(11)16(19)20)10-12-6-2-4-8-15(12)17(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKey
RWXNSBQYDPROMR-UHFFFAOYSA-N
Compound name
2-[3-(2-carboxyphenyl)-2-oxopropyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

298.08414 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 165.9
[M+Na]+ 321.07336 171.6
[M-H]- 297.07686 169.9
[M+NH4]+ 316.11796 178.9
[M+K]+ 337.04730 168.3
[M+H-H2O]+ 281.08140 158.4
[M+HCOO]- 343.08234 184.8
[M+CH3COO]- 357.09799 199.1
[M+Na-2H]- 319.05881 166.5
[M]+ 298.08359 166.3
[M]- 298.08469 166.3
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