CID 6914431

114427-50-8

Structural Information

Molecular Formula
C16H11Cl2FN2O5S
SMILES
C\1CN(C2=C(/C1=N\OS(=O)(=O)O)C=CC(=C2)F)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H11Cl2FN2O5S/c17-9-1-3-11(13(18)7-9)16(22)21-6-5-14(20-26-27(23,24)25)12-4-2-10(19)8-15(12)21/h1-4,7-8H,5-6H2,(H,23,24,25)/b20-14-
InChIKey
PCOSYGAKRBJNLB-ZHZULCJRSA-N
Compound name
[(Z)-[1-(2,4-dichlorobenzoyl)-7-fluoro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.97498 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.98226 186.7
[M+Na]+ 454.96420 196.5
[M-H]- 430.96770 191.8
[M+NH4]+ 450.00880 197.9
[M+K]+ 470.93814 190.7
[M+H-H2O]+ 414.97224 180.0
[M+HCOO]- 476.97318 190.7
[M+CH3COO]- 490.98883 221.6
[M+Na-2H]- 452.94965 189.2
[M]+ 431.97443 192.4
[M]- 431.97553 192.4
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.