CID 77965

Benzoic acid, 2,2'-(1-oxo-1,2-ethanediyl)bis-

Structural Information

Molecular Formula
C16H12O5
SMILES
C1=CC=C(C(=C1)CC(=O)C2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C16H12O5/c17-14(12-7-3-4-8-13(12)16(20)21)9-10-5-1-2-6-11(10)15(18)19/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKey
YPNGOYFSQMSAOZ-UHFFFAOYSA-N
Compound name
2-[2-(2-carboxyphenyl)-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

284.06848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 161.2
[M+Na]+ 307.05770 167.4
[M-H]- 283.06120 165.4
[M+NH4]+ 302.10230 174.8
[M+K]+ 323.03164 164.3
[M+H-H2O]+ 267.06574 154.0
[M+HCOO]- 329.06668 180.5
[M+CH3COO]- 343.08233 196.2
[M+Na-2H]- 305.04315 162.4
[M]+ 284.06793 161.3
[M]- 284.06903 161.3
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