CID 725696

2-(9h-xanthen-9-yl)-malonic acid

Structural Information

Molecular Formula
C16H12O5
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(C(=O)O)C(=O)O
InChI
InChI=1S/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)
InChIKey
DAGVVNNXSVDEPY-UHFFFAOYSA-N
Compound name
2-(9H-xanthen-9-yl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

284.06848 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 159.4
[M+Na]+ 307.05770 165.7
[M-H]- 283.06120 162.6
[M+NH4]+ 302.10230 173.9
[M+K]+ 323.03164 163.8
[M+H-H2O]+ 267.06574 152.8
[M+HCOO]- 329.06668 174.1
[M+CH3COO]- 343.08233 197.4
[M+Na-2H]- 305.04315 164.5
[M]+ 284.06793 159.6
[M]- 284.06903 159.6
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