CID 6914428

114427-44-0

Structural Information

Molecular Formula
C16H12Cl2N2O5S
SMILES
C\1CN(C2=C(/C1=N\OS(=O)(=O)O)C=CC(=C2)Cl)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12Cl2N2O5S/c17-11-3-1-10(2-4-11)16(21)20-8-7-14(19-25-26(22,23)24)13-6-5-12(18)9-15(13)20/h1-6,9H,7-8H2,(H,22,23,24)/b19-14-
InChIKey
PZVYGZTZJSXPON-RGEXLXHISA-N
Compound name
[(Z)-[7-chloro-1-(4-chlorobenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.9844 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.99168 184.8
[M+Na]+ 436.97362 193.8
[M-H]- 412.97712 190.9
[M+NH4]+ 432.01822 196.5
[M+K]+ 452.94756 188.3
[M+H-H2O]+ 396.98166 178.8
[M+HCOO]- 458.98260 189.8
[M+CH3COO]- 472.99825 217.8
[M+Na-2H]- 434.95907 188.3
[M]+ 413.98385 190.9
[M]- 413.98495 190.9
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.