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
2
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]+ 417.036276 190.1
[M+Na]+ 439.018218 202.5
[M-H]- 415.021724 194.1
[M+NH4]+ 434.062823 199.5
[M+K]+ 454.992158 198.0
[M+H-H2O]+ 399.026260 179.7
[M+HCOO]- 461.027201 203.0
[M+CH3COO]- 475.042851 228.1
[M+Na-2H]- 437.003666 190.9
[M]+ 416.02845142 192.6
[M]- 416.02954858 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.