CID 161655

30087-33-3

Structural Information

Molecular Formula
C16H12O4
SMILES
CC(C1=CC2=C(C=C1)OC3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C16H12O4/c1-9(16(18)19)10-6-7-14-12(8-10)15(17)11-4-2-3-5-13(11)20-14/h2-9H,1H3,(H,18,19)
InChIKey
JUCCZCZDAPBGIV-UHFFFAOYSA-N
Compound name
2-(9-oxoxanthen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

285
Patents

268.07355 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 155.5
[M+Na]+ 291.062768 165.7
[M-H]- 267.066274 161.3
[M+NH4]+ 286.107373 172.2
[M+K]+ 307.036708 163.1
[M+H-H2O]+ 251.070810 148.7
[M+HCOO]- 313.071751 175.5
[M+CH3COO]- 327.087401 197.2
[M+Na-2H]- 289.048216 163.2
[M]+ 268.07300142 159.9
[M]- 268.07409858 159.9
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