CID 386023

117570-47-5

Structural Information

Molecular Formula
C16H12O4
SMILES
CC1=C2C(=CC=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)O
InChI
InChI=1S/C16H12O4/c1-9-4-2-6-11-14(19)12-7-3-5-10(8-13(17)18)16(12)20-15(9)11/h2-7H,8H2,1H3,(H,17,18)
InChIKey
SOPCFHVRSZJNSW-UHFFFAOYSA-N
Compound name
2-(5-methyl-9-oxoxanthen-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

268.07355 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 155.5
[M+Na]+ 291.06277 167.0
[M-H]- 267.06627 161.7
[M+NH4]+ 286.10737 172.6
[M+K]+ 307.03671 163.8
[M+H-H2O]+ 251.07081 148.7
[M+HCOO]- 313.07175 176.4
[M+CH3COO]- 327.08740 197.5
[M+Na-2H]- 289.04822 163.7
[M]+ 268.07300 160.9
[M]- 268.07410 160.9
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