CID 6914430

114427-48-4

Structural Information

Molecular Formula
C16H11Cl2N3O7S
SMILES
C\1CN(C2=C(/C1=N\OS(=O)(=O)O)C=CC(=C2)Cl)C(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H11Cl2N3O7S/c17-9-1-3-12-14(19-28-29(25,26)27)5-6-20(15(12)7-9)16(22)11-4-2-10(21(23)24)8-13(11)18/h1-4,7-8H,5-6H2,(H,25,26,27)/b19-14-
InChIKey
VTJSUSAIUOAZBW-RGEXLXHISA-N
Compound name
[(Z)-[7-chloro-1-(2-chloro-4-nitrobenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.96948 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.97676 192.4
[M+Na]+ 481.95870 198.3
[M-H]- 457.96220 198.0
[M+NH4]+ 477.00330 200.6
[M+K]+ 497.93264 190.1
[M+H-H2O]+ 441.96674 190.7
[M+HCOO]- 503.96768 198.0
[M+CH3COO]- 517.98333 219.8
[M+Na-2H]- 479.94415 198.4
[M]+ 458.96893 196.7
[M]- 458.97003 196.7
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.