CID 154699955

Ns00117673

Structural Information

Molecular Formula
C16H11F3N2O6S
SMILES
CC1=C(C(=C2C(=C1F)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)N)F)N)F
InChI
InChI=1S/C16H11F3N2O6S/c1-5-10(18)12(21)9-13(22)16(27-28(23,24)25)14(26-15(9)11(5)19)6-2-3-8(20)7(17)4-6/h2-4H,20-21H2,1H3,(H,23,24,25)
InChIKey
SHPUPBLJTYTUDO-UHFFFAOYSA-N
Compound name
[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methyl-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.029 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03628 190.1
[M+Na]+ 439.01822 202.5
[M-H]- 415.02172 194.1
[M+NH4]+ 434.06282 199.5
[M+K]+ 454.99216 198.0
[M+H-H2O]+ 399.02626 179.7
[M+HCOO]- 461.02720 203.0
[M+CH3COO]- 475.04285 228.1
[M+Na-2H]- 437.00367 190.9
[M]+ 416.02845 192.6
[M]- 416.02955 192.6
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

No patent data available for this compound.