CID 118704749

Trx-818 sodium

Structural Information

Molecular Formula
C16H13FNO5P
SMILES
COC1=C(C2=C(C=C1)NC(=CC2=O)C3=CC(=CC=C3)F)P(=O)(O)O
InChI
InChI=1S/C16H13FNO5P/c1-23-14-6-5-11-15(16(14)24(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,19)(H2,20,21,22)
InChIKey
HATKLYFWVZJFSS-UHFFFAOYSA-N
Compound name
[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.05154 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05882 178.3
[M+Na]+ 372.04076 187.7
[M-H]- 348.04426 179.3
[M+NH4]+ 367.08536 189.6
[M+K]+ 388.01470 182.7
[M+H-H2O]+ 332.04880 167.2
[M+HCOO]- 394.04974 199.0
[M+CH3COO]- 408.06539 206.6
[M+Na-2H]- 370.02621 180.0
[M]+ 349.05099 178.6
[M]- 349.05209 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.