CID 6914432

114428-03-4

Structural Information

Molecular Formula
C17H13Cl3N2O5S
SMILES
CC\1CN(C2=C(/C1=N\OS(=O)(=O)O)C=C(C=C2)Cl)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H13Cl3N2O5S/c1-9-8-22(17(23)12-4-2-11(19)7-14(12)20)15-5-3-10(18)6-13(15)16(9)21-27-28(24,25)26/h2-7,9H,8H2,1H3,(H,24,25,26)/b21-16-
InChIKey
MZVSECQCSOMMKZ-PGMHBOJBSA-N
Compound name
[(Z)-[6-chloro-1-(2,4-dichlorobenzoyl)-3-methyl-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.9611 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.96838 193.3
[M+Na]+ 484.95032 203.1
[M-H]- 460.95382 198.9
[M+NH4]+ 479.99492 203.8
[M+K]+ 500.92426 197.6
[M+H-H2O]+ 444.95836 188.4
[M+HCOO]- 506.95930 192.8
[M+CH3COO]- 520.97495 227.4
[M+Na-2H]- 482.93577 194.3
[M]+ 461.96055 200.8
[M]- 461.96165 200.8
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.