CID 5277044

Schembl1042895

Structural Information

Molecular Formula
C19H16Cl2N2O5S
SMILES
CN(N1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C19H16Cl2N2O5S/c1-22(29(2,27)28)23-10-14(19(25)26)18(24)13-9-11(6-7-16(13)23)8-12-4-3-5-15(20)17(12)21/h3-7,9-10H,8H2,1-2H3,(H,25,26)
InChIKey
FIQKGQHCIGMZHH-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-[methyl(methylsulfonyl)amino]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

454.0157 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.02298 194.8
[M+Na]+ 477.00492 205.4
[M-H]- 453.00842 201.9
[M+NH4]+ 472.04952 205.3
[M+K]+ 492.97886 199.8
[M+H-H2O]+ 437.01296 188.6
[M+HCOO]- 499.01390 200.5
[M+CH3COO]- 513.02955 230.4
[M+Na-2H]- 474.99037 196.5
[M]+ 454.01515 205.1
[M]- 454.01625 205.1
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

patents stripe