CID 6914429

114427-46-2

Structural Information

Molecular Formula
C16H12BrClN2O5S
SMILES
C\1CN(C2=C(/C1=N\OS(=O)(=O)O)C=CC(=C2)Cl)C(=O)C3=CC=CC=C3Br
InChI
InChI=1S/C16H12BrClN2O5S/c17-13-4-2-1-3-11(13)16(21)20-8-7-14(19-25-26(22,23)24)12-6-5-10(18)9-15(12)20/h1-6,9H,7-8H2,(H,22,23,24)/b19-14-
InChIKey
FZLLOXZQCUPWKJ-RGEXLXHISA-N
Compound name
[(Z)-[1-(2-bromobenzoyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.93387 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.94115 179.6
[M+Na]+ 480.92309 191.0
[M-H]- 456.92659 188.3
[M+NH4]+ 475.96769 193.0
[M+K]+ 496.89703 178.2
[M+H-H2O]+ 440.93113 179.1
[M+HCOO]- 502.93207 187.7
[M+CH3COO]- 516.94772 221.4
[M+Na-2H]- 478.90854 185.6
[M]+ 457.93332 202.6
[M]- 457.93442 202.6
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.