CID 388154

Nsc682718

Structural Information

Molecular Formula
C18H13FO5
SMILES
COC1=C(OC2=C(C=CC=C2C1=O)CC(=O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H13FO5/c1-23-18-15(22)13-4-2-3-11(9-14(20)21)16(13)24-17(18)10-5-7-12(19)8-6-10/h2-8H,9H2,1H3,(H,20,21)
InChIKey
JDGYVGBEQWWRJS-UHFFFAOYSA-N
Compound name
2-[2-(4-fluorophenyl)-3-methoxy-4-oxochromen-8-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0747 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08198 171.4
[M+Na]+ 351.06392 181.7
[M-H]- 327.06742 178.2
[M+NH4]+ 346.10852 184.6
[M+K]+ 367.03786 178.7
[M+H-H2O]+ 311.07196 162.4
[M+HCOO]- 373.07290 190.9
[M+CH3COO]- 387.08855 208.1
[M+Na-2H]- 349.04937 175.5
[M]+ 328.07415 175.5
[M]- 328.07525 175.5
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

No patent data available for this compound.